4-(butylaminomethyl)-N-ethyl-3-methyl-N-propylaniline;(4-ethyl-2-methylphenyl)methanamine

C27H45N3 — CID 145098743

IUPAC4-(butylaminomethyl)-N-ethyl-3-methyl-N-propylaniline;(4-ethyl-2-methylphenyl)methanamine
SMILESCCCCNCc1ccc(N(CC)CCC)cc1C.CCc1ccc(CN)c(C)c1
InChIInChI=1S/C17H30N2.C10H15N/c1-5-8-11-18-14-16-9-10-17(13-15(16)4)19(7-3)12-6-2;1-3-9-4-5-10(7-11)8(2)6-9/h9-10,13,18H,5-8,11-12,14H2,1-4H3;4-6H,3,7,11H2,1-2H3
InChIKeyFJQHVZQFBUFPRJ-UHFFFAOYSA-N
MW411.68 g/mol
LogP6.14
Rot. Bonds11

About 4-(butylaminomethyl)-N-ethyl-3-methyl-N-propylaniline;(4-ethyl-2-methylphenyl)methanamine

4-(butylaminomethyl)-N-ethyl-3-methyl-N-propylaniline;(4-ethyl-2-methylphenyl)methanamine (PubChem CID 145098743) has the molecular formula C27H45N3 and a molecular weight of 411.68 g/mol. Its IUPAC name is 4-(butylaminomethyl)-N-ethyl-3-methyl-N-propylaniline;(4-ethyl-2-methylphenyl)methanamine.

Molecular Properties

Compound Name4-(butylaminomethyl)-N-ethyl-3-methyl-N-propylaniline;(4-ethyl-2-methylphenyl)methanamine
PubChem CID145098743
Molecular FormulaC27H45N3
Molecular Weight411.68 g/mol
Exact Mass411.36
IUPAC Name4-(butylaminomethyl)-N-ethyl-3-methyl-N-propylaniline;(4-ethyl-2-methylphenyl)methanamine
SMILESCCCCNCc1ccc(N(CC)CCC)cc1C.CCc1ccc(CN)c(C)c1
InChIInChI=1S/C17H30N2.C10H15N/c1-5-8-11-18-14-16-9-10-17(13-15(16)4)19(7-3)12-6-2;1-3-9-4-5-10(7-11)8(2)6-9/h9-10,13,18H,5-8,11-12,14H2,1-4H3;4-6H,3,7,11H2,1-2H3
InChIKeyFJQHVZQFBUFPRJ-UHFFFAOYSA-N
XLogP6.14
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.68
LogP ≤ 56.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(butylaminomethyl)-N-ethyl-3-methyl-N-propylaniline;(4-ethyl-2-methylphenyl)methanamine?
The IUPAC name of 4-(butylaminomethyl)-N-ethyl-3-methyl-N-propylaniline;(4-ethyl-2-methylphenyl)methanamine (CID 145098743) is 4-(butylaminomethyl)-N-ethyl-3-methyl-N-propylaniline;(4-ethyl-2-methylphenyl)methanamine.
What is the SMILES notation for 4-(butylaminomethyl)-N-ethyl-3-methyl-N-propylaniline;(4-ethyl-2-methylphenyl)methanamine?
The canonical SMILES for 4-(butylaminomethyl)-N-ethyl-3-methyl-N-propylaniline;(4-ethyl-2-methylphenyl)methanamine is CCCCNCc1ccc(N(CC)CCC)cc1C.CCc1ccc(CN)c(C)c1.
What is the InChIKey of 4-(butylaminomethyl)-N-ethyl-3-methyl-N-propylaniline;(4-ethyl-2-methylphenyl)methanamine?
The InChIKey is FJQHVZQFBUFPRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N2.C10H15N/c1-5-8-11-18-14-16-9-10-17(13-15(16)4)19(7-3)12-6-2;1-3-9-4-5-10(7-11)8(2)6-9/h9-10,13,18H,5-8,11-12,14H2,1-4H3;4-6H,3,7,11H2,1-2H3.
What are the key properties of 4-(butylaminomethyl)-N-ethyl-3-methyl-N-propylaniline;(4-ethyl-2-methylphenyl)methanamine?
4-(butylaminomethyl)-N-ethyl-3-methyl-N-propylaniline;(4-ethyl-2-methylphenyl)methanamine has a molecular weight of 411.68 g/mol, XLogP of 6.14, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(butylaminomethyl)-N-ethyl-3-methyl-N-propylaniline;(4-ethyl-2-methylphenyl)methanamine is sourced from PubChem (CID 145098743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).