2-(4-aminoanilino)acetic acid;3-(4-amino-N-butylanilino)propane-1-sulfonic acid;4-N-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-4-N-ethyl-2-methylbenzene-1,4-diamine;4-N-ethyl-4-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-2-methylbenzene-1,4-diamine;4-N-ethyl-4-N-[2-(2-methoxyethoxy)ethyl]-2-methylbenzene-1,4-diamine;4-N-ethyl-4-N-methylbenzene-1,4-diamine

C77H128N12O13S — CID 90967058

IUPAC2-(4-aminoanilino)acetic acid;3-(4-amino-N-butylanilino)propane-1-sulfonic acid;4-N-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-4-N-ethyl-2-methylbenzene-1,4-diamine;4-N-ethyl-4-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-2-methylbenzene-1,4-diamine;4-N-ethyl-4-N-[2-(2-methoxyethoxy)ethyl]-2-methylbenzene-1,4-diamine;4-N-ethyl-4-N-methylbenzene-1,4-diamine
SMILESCCCCN(CCCS(=O)(=O)O)c1ccc(N)cc1.CCN(C)c1ccc(N)cc1.CCN(CCOCCOC)c1ccc(N)c(C)c1.CCN(CCOCCOCCOC)c1ccc(N)c(C)c1.CCOCCOCCOCCN(CC)c1ccc(N)c(C)c1.Nc1ccc(NCC(=O)O)cc1
InChIInChI=1S/C17H30N2O3.C16H28N2O3.C14H24N2O2.C13H22N2O3S.C9H14N2.C8H10N2O2/c1-4-19(16-6-7-17(18)15(3)14-16)8-9-21-12-13-22-11-10-20-5-2;1-4-18(15-5-6-16(17)14(2)13-15)7-8-20-11-12-21-10-9-19-3;1-4-16(7-8-18-10-9-17-3)13-5-6-14(15)12(2)11-13;1-2-3-9-15(10-4-11-19(16,17)18)13-7-5-12(14)6-8-13;1-3-11(2)9-6-4-8(10)5-7-9;9-6-1-3-7(4-2-6)10-5-8(11)12/h6-7,14H,4-5,8-13,18H2,1-3H3;5-6,13H,4,7-12,17H2,1-3H3;5-6,11H,4,7-10,15H2,1-3H3;5-8H,2-4,9-11,14H2,1H3,(H,16,17,18);4-7H,3,10H2,1-2H3;1-4,10H,5,9H2,(H,11,12)
InChIKeyPUIBEWOWRXUMAF-UHFFFAOYSA-N
MW1462.01 g/mol
LogP11.27
Rot. Bonds44

About 2-(4-aminoanilino)acetic acid;3-(4-amino-N-butylanilino)propane-1-sulfonic acid;4-N-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-4-N-ethyl-2-methylbenzene-1,4-diamine;4-N-ethyl-4-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-2-methylbenzene-1,4-diamine;4-N-ethyl-4-N-[2-(2-methoxyethoxy)ethyl]-2-methylbenzene-1,4-diamine;4-N-ethyl-4-N-methylbenzene-1,4-diamine

2-(4-aminoanilino)acetic acid;3-(4-amino-N-butylanilino)propane-1-sulfonic acid;4-N-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-4-N-ethyl-2-methylbenzene-1,4-diamine;4-N-ethyl-4-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-2-methylbenzene-1,4-diamine;4-N-ethyl-4-N-[2-(2-methoxyethoxy)ethyl]-2-methylbenzene-1,4-diamine;4-N-ethyl-4-N-methylbenzene-1,4-diamine (PubChem CID 90967058) has the molecular formula C77H128N12O13S and a molecular weight of 1462.01 g/mol. Its IUPAC name is 2-(4-aminoanilino)acetic acid;3-(4-amino-N-butylanilino)propane-1-sulfonic acid;4-N-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-4-N-ethyl-2-methylbenzene-1,4-diamine;4-N-ethyl-4-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-2-methylbenzene-1,4-diamine;4-N-ethyl-4-N-[2-(2-methoxyethoxy)ethyl]-2-methylbenzene-1,4-diamine;4-N-ethyl-4-N-methylbenzene-1,4-diamine.

Molecular Properties

Compound Name2-(4-aminoanilino)acetic acid;3-(4-amino-N-butylanilino)propane-1-sulfonic acid;4-N-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-4-N-ethyl-2-methylbenzene-1,4-diamine;4-N-ethyl-4-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-2-methylbenzene-1,4-diamine;4-N-ethyl-4-N-[2-(2-methoxyethoxy)ethyl]-2-methylbenzene-1,4-diamine;4-N-ethyl-4-N-methylbenzene-1,4-diamine
PubChem CID90967058
Molecular FormulaC77H128N12O13S
Molecular Weight1462.01 g/mol
Exact Mass1460.94
IUPAC Name2-(4-aminoanilino)acetic acid;3-(4-amino-N-butylanilino)propane-1-sulfonic acid;4-N-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-4-N-ethyl-2-methylbenzene-1,4-diamine;4-N-ethyl-4-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-2-methylbenzene-1,4-diamine;4-N-ethyl-4-N-[2-(2-methoxyethoxy)ethyl]-2-methylbenzene-1,4-diamine;4-N-ethyl-4-N-methylbenzene-1,4-diamine
SMILESCCCCN(CCCS(=O)(=O)O)c1ccc(N)cc1.CCN(C)c1ccc(N)cc1.CCN(CCOCCOC)c1ccc(N)c(C)c1.CCN(CCOCCOCCOC)c1ccc(N)c(C)c1.CCOCCOCCOCCN(CC)c1ccc(N)c(C)c1.Nc1ccc(NCC(=O)O)cc1
InChIInChI=1S/C17H30N2O3.C16H28N2O3.C14H24N2O2.C13H22N2O3S.C9H14N2.C8H10N2O2/c1-4-19(16-6-7-17(18)15(3)14-16)8-9-21-12-13-22-11-10-20-5-2;1-4-18(15-5-6-16(17)14(2)13-15)7-8-20-11-12-21-10-9-19-3;1-4-16(7-8-18-10-9-17-3)13-5-6-14(15)12(2)11-13;1-2-3-9-15(10-4-11-19(16,17)18)13-7-5-12(14)6-8-13;1-3-11(2)9-6-4-8(10)5-7-9;9-6-1-3-7(4-2-6)10-5-8(11)12/h6-7,14H,4-5,8-13,18H2,1-3H3;5-6,13H,4,7-12,17H2,1-3H3;5-6,11H,4,7-10,15H2,1-3H3;5-8H,2-4,9-11,14H2,1H3,(H,16,17,18);4-7H,3,10H2,1-2H3;1-4,10H,5,9H2,(H,11,12)
InChIKeyPUIBEWOWRXUMAF-UHFFFAOYSA-N
XLogP11.27
TPSA349.86 Ų
H-Bond Donors9
H-Bond Acceptors23
Rotatable Bonds44
Heavy Atoms103
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001462.01
LogP ≤ 511.27
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-aminoanilino)acetic acid;3-(4-amino-N-butylanilino)propane-1-sulfonic acid;4-N-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-4-N-ethyl-2-methylbenzene-1,4-diamine;4-N-ethyl-4-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-2-methylbenzene-1,4-diamine;4-N-ethyl-4-N-[2-(2-methoxyethoxy)ethyl]-2-methylbenzene-1,4-diamine;4-N-ethyl-4-N-methylbenzene-1,4-diamine?
The IUPAC name of 2-(4-aminoanilino)acetic acid;3-(4-amino-N-butylanilino)propane-1-sulfonic acid;4-N-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-4-N-ethyl-2-methylbenzene-1,4-diamine;4-N-ethyl-4-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-2-methylbenzene-1,4-diamine;4-N-ethyl-4-N-[2-(2-methoxyethoxy)ethyl]-2-methylbenzene-1,4-diamine;4-N-ethyl-4-N-methylbenzene-1,4-diamine (CID 90967058) is 2-(4-aminoanilino)acetic acid;3-(4-amino-N-butylanilino)propane-1-sulfonic acid;4-N-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-4-N-ethyl-2-methylbenzene-1,4-diamine;4-N-ethyl-4-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-2-methylbenzene-1,4-diamine;4-N-ethyl-4-N-[2-(2-methoxyethoxy)ethyl]-2-methylbenzene-1,4-diamine;4-N-ethyl-4-N-methylbenzene-1,4-diamine.
What is the SMILES notation for 2-(4-aminoanilino)acetic acid;3-(4-amino-N-butylanilino)propane-1-sulfonic acid;4-N-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-4-N-ethyl-2-methylbenzene-1,4-diamine;4-N-ethyl-4-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-2-methylbenzene-1,4-diamine;4-N-ethyl-4-N-[2-(2-methoxyethoxy)ethyl]-2-methylbenzene-1,4-diamine;4-N-ethyl-4-N-methylbenzene-1,4-diamine?
The canonical SMILES for 2-(4-aminoanilino)acetic acid;3-(4-amino-N-butylanilino)propane-1-sulfonic acid;4-N-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-4-N-ethyl-2-methylbenzene-1,4-diamine;4-N-ethyl-4-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-2-methylbenzene-1,4-diamine;4-N-ethyl-4-N-[2-(2-methoxyethoxy)ethyl]-2-methylbenzene-1,4-diamine;4-N-ethyl-4-N-methylbenzene-1,4-diamine is CCCCN(CCCS(=O)(=O)O)c1ccc(N)cc1.CCN(C)c1ccc(N)cc1.CCN(CCOCCOC)c1ccc(N)c(C)c1.CCN(CCOCCOCCOC)c1ccc(N)c(C)c1.CCOCCOCCOCCN(CC)c1ccc(N)c(C)c1.Nc1ccc(NCC(=O)O)cc1.
What is the InChIKey of 2-(4-aminoanilino)acetic acid;3-(4-amino-N-butylanilino)propane-1-sulfonic acid;4-N-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-4-N-ethyl-2-methylbenzene-1,4-diamine;4-N-ethyl-4-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-2-methylbenzene-1,4-diamine;4-N-ethyl-4-N-[2-(2-methoxyethoxy)ethyl]-2-methylbenzene-1,4-diamine;4-N-ethyl-4-N-methylbenzene-1,4-diamine?
The InChIKey is PUIBEWOWRXUMAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N2O3.C16H28N2O3.C14H24N2O2.C13H22N2O3S.C9H14N2.C8H10N2O2/c1-4-19(16-6-7-17(18)15(3)14-16)8-9-21-12-13-22-11-10-20-5-2;1-4-18(15-5-6-16(17)14(2)13-15)7-8-20-11-12-21-10-9-19-3;1-4-16(7-8-18-10-9-17-3)13-5-6-14(15)12(2)11-13;1-2-3-9-15(10-4-11-19(16,17)18)13-7-5-12(14)6-8-13;1-3-11(2)9-6-4-8(10)5-7-9;9-6-1-3-7(4-2-6)10-5-8(11)12/h6-7,14H,4-5,8-13,18H2,1-3H3;5-6,13H,4,7-12,17H2,1-3H3;5-6,11H,4,7-10,15H2,1-3H3;5-8H,2-4,9-11,14H2,1H3,(H,16,17,18);4-7H,3,10H2,1-2H3;1-4,10H,5,9H2,(H,11,12).
What are the key properties of 2-(4-aminoanilino)acetic acid;3-(4-amino-N-butylanilino)propane-1-sulfonic acid;4-N-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-4-N-ethyl-2-methylbenzene-1,4-diamine;4-N-ethyl-4-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-2-methylbenzene-1,4-diamine;4-N-ethyl-4-N-[2-(2-methoxyethoxy)ethyl]-2-methylbenzene-1,4-diamine;4-N-ethyl-4-N-methylbenzene-1,4-diamine?
2-(4-aminoanilino)acetic acid;3-(4-amino-N-butylanilino)propane-1-sulfonic acid;4-N-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-4-N-ethyl-2-methylbenzene-1,4-diamine;4-N-ethyl-4-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-2-methylbenzene-1,4-diamine;4-N-ethyl-4-N-[2-(2-methoxyethoxy)ethyl]-2-methylbenzene-1,4-diamine;4-N-ethyl-4-N-methylbenzene-1,4-diamine has a molecular weight of 1462.01 g/mol, XLogP of 11.27, 44 rotatable bonds, 9 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminoanilino)acetic acid;3-(4-amino-N-butylanilino)propane-1-sulfonic acid;4-N-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-4-N-ethyl-2-methylbenzene-1,4-diamine;4-N-ethyl-4-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-2-methylbenzene-1,4-diamine;4-N-ethyl-4-N-[2-(2-methoxyethoxy)ethyl]-2-methylbenzene-1,4-diamine;4-N-ethyl-4-N-methylbenzene-1,4-diamine is sourced from PubChem (CID 90967058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).