4-[1-(4-aminophenyl)propyl]aniline;azane;benzene-1,2-diamine;4-methyl-4-phenylcyclohexa-2,5-diene-1,1-diamine

C34H45N7 — CID 175320142

IUPAC4-[1-(4-aminophenyl)propyl]aniline;azane;benzene-1,2-diamine;4-methyl-4-phenylcyclohexa-2,5-diene-1,1-diamine
SMILESCC1(c2ccccc2)C=CC(N)(N)C=C1.CCC(c1ccc(N)cc1)c1ccc(N)cc1.N.Nc1ccccc1N
InChIInChI=1S/C15H18N2.C13H16N2.C6H8N2.H3N/c1-2-15(11-3-7-13(16)8-4-11)12-5-9-14(17)10-6-12;1-12(11-5-3-2-4-6-11)7-9-13(14,15)10-8-12;7-5-3-1-2-4-6(5)8;/h3-10,15H,2,16-17H2,1H3;2-10H,14-15H2,1H3;1-4H,7-8H2;1H3
InChIKeyAHLZEPTYXITXBY-UHFFFAOYSA-N
MW551.78 g/mol
LogP6.09
Rot. Bonds4

About 4-[1-(4-aminophenyl)propyl]aniline;azane;benzene-1,2-diamine;4-methyl-4-phenylcyclohexa-2,5-diene-1,1-diamine

4-[1-(4-aminophenyl)propyl]aniline;azane;benzene-1,2-diamine;4-methyl-4-phenylcyclohexa-2,5-diene-1,1-diamine (PubChem CID 175320142) has the molecular formula C34H45N7 and a molecular weight of 551.78 g/mol. Its IUPAC name is 4-[1-(4-aminophenyl)propyl]aniline;azane;benzene-1,2-diamine;4-methyl-4-phenylcyclohexa-2,5-diene-1,1-diamine.

Molecular Properties

Compound Name4-[1-(4-aminophenyl)propyl]aniline;azane;benzene-1,2-diamine;4-methyl-4-phenylcyclohexa-2,5-diene-1,1-diamine
PubChem CID175320142
Molecular FormulaC34H45N7
Molecular Weight551.78 g/mol
Exact Mass551.37
IUPAC Name4-[1-(4-aminophenyl)propyl]aniline;azane;benzene-1,2-diamine;4-methyl-4-phenylcyclohexa-2,5-diene-1,1-diamine
SMILESCC1(c2ccccc2)C=CC(N)(N)C=C1.CCC(c1ccc(N)cc1)c1ccc(N)cc1.N.Nc1ccccc1N
InChIInChI=1S/C15H18N2.C13H16N2.C6H8N2.H3N/c1-2-15(11-3-7-13(16)8-4-11)12-5-9-14(17)10-6-12;1-12(11-5-3-2-4-6-11)7-9-13(14,15)10-8-12;7-5-3-1-2-4-6(5)8;/h3-10,15H,2,16-17H2,1H3;2-10H,14-15H2,1H3;1-4H,7-8H2;1H3
InChIKeyAHLZEPTYXITXBY-UHFFFAOYSA-N
XLogP6.09
TPSA191.12 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500551.78
LogP ≤ 56.09
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-aminophenyl)propyl]aniline;azane;benzene-1,2-diamine;4-methyl-4-phenylcyclohexa-2,5-diene-1,1-diamine?
The IUPAC name of 4-[1-(4-aminophenyl)propyl]aniline;azane;benzene-1,2-diamine;4-methyl-4-phenylcyclohexa-2,5-diene-1,1-diamine (CID 175320142) is 4-[1-(4-aminophenyl)propyl]aniline;azane;benzene-1,2-diamine;4-methyl-4-phenylcyclohexa-2,5-diene-1,1-diamine.
What is the SMILES notation for 4-[1-(4-aminophenyl)propyl]aniline;azane;benzene-1,2-diamine;4-methyl-4-phenylcyclohexa-2,5-diene-1,1-diamine?
The canonical SMILES for 4-[1-(4-aminophenyl)propyl]aniline;azane;benzene-1,2-diamine;4-methyl-4-phenylcyclohexa-2,5-diene-1,1-diamine is CC1(c2ccccc2)C=CC(N)(N)C=C1.CCC(c1ccc(N)cc1)c1ccc(N)cc1.N.Nc1ccccc1N.
What is the InChIKey of 4-[1-(4-aminophenyl)propyl]aniline;azane;benzene-1,2-diamine;4-methyl-4-phenylcyclohexa-2,5-diene-1,1-diamine?
The InChIKey is AHLZEPTYXITXBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2.C13H16N2.C6H8N2.H3N/c1-2-15(11-3-7-13(16)8-4-11)12-5-9-14(17)10-6-12;1-12(11-5-3-2-4-6-11)7-9-13(14,15)10-8-12;7-5-3-1-2-4-6(5)8;/h3-10,15H,2,16-17H2,1H3;2-10H,14-15H2,1H3;1-4H,7-8H2;1H3.
What are the key properties of 4-[1-(4-aminophenyl)propyl]aniline;azane;benzene-1,2-diamine;4-methyl-4-phenylcyclohexa-2,5-diene-1,1-diamine?
4-[1-(4-aminophenyl)propyl]aniline;azane;benzene-1,2-diamine;4-methyl-4-phenylcyclohexa-2,5-diene-1,1-diamine has a molecular weight of 551.78 g/mol, XLogP of 6.09, 4 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-aminophenyl)propyl]aniline;azane;benzene-1,2-diamine;4-methyl-4-phenylcyclohexa-2,5-diene-1,1-diamine is sourced from PubChem (CID 175320142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).