1-N-[(4-aminophenyl)methyl]-1-N-[2-(azepan-1-yl)ethyl]-2-N-(2-chloro-6-ethylphenyl)prop-2-ene-1,2-diamine

C26H37ClN4 — CID 142270419

IUPAC1-N-[(4-aminophenyl)methyl]-1-N-[2-(azepan-1-yl)ethyl]-2-N-(2-chloro-6-ethylphenyl)prop-2-ene-1,2-diamine
SMILESC=C(CN(CCN1CCCCCC1)Cc1ccc(N)cc1)Nc1c(Cl)cccc1CC
InChIInChI=1S/C26H37ClN4/c1-3-23-9-8-10-25(27)26(23)29-21(2)19-31(20-22-11-13-24(28)14-12-22)18-17-30-15-6-4-5-7-16-30/h8-14,29H,2-7,15-20,28H2,1H3
InChIKeyHQAVOBDEXQFLPE-UHFFFAOYSA-N
MW441.06 g/mol
LogP5.79
Rot. Bonds10

About 1-N-[(4-aminophenyl)methyl]-1-N-[2-(azepan-1-yl)ethyl]-2-N-(2-chloro-6-ethylphenyl)prop-2-ene-1,2-diamine

1-N-[(4-aminophenyl)methyl]-1-N-[2-(azepan-1-yl)ethyl]-2-N-(2-chloro-6-ethylphenyl)prop-2-ene-1,2-diamine (PubChem CID 142270419) has the molecular formula C26H37ClN4 and a molecular weight of 441.06 g/mol. Its IUPAC name is 1-N-[(4-aminophenyl)methyl]-1-N-[2-(azepan-1-yl)ethyl]-2-N-(2-chloro-6-ethylphenyl)prop-2-ene-1,2-diamine.

Molecular Properties

Compound Name1-N-[(4-aminophenyl)methyl]-1-N-[2-(azepan-1-yl)ethyl]-2-N-(2-chloro-6-ethylphenyl)prop-2-ene-1,2-diamine
PubChem CID142270419
Molecular FormulaC26H37ClN4
Molecular Weight441.06 g/mol
Exact Mass440.27
IUPAC Name1-N-[(4-aminophenyl)methyl]-1-N-[2-(azepan-1-yl)ethyl]-2-N-(2-chloro-6-ethylphenyl)prop-2-ene-1,2-diamine
SMILESC=C(CN(CCN1CCCCCC1)Cc1ccc(N)cc1)Nc1c(Cl)cccc1CC
InChIInChI=1S/C26H37ClN4/c1-3-23-9-8-10-25(27)26(23)29-21(2)19-31(20-22-11-13-24(28)14-12-22)18-17-30-15-6-4-5-7-16-30/h8-14,29H,2-7,15-20,28H2,1H3
InChIKeyHQAVOBDEXQFLPE-UHFFFAOYSA-N
XLogP5.79
TPSA44.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.06
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Norclomipramine
CID 622606
Clomipramine(1+)
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Phenethylamine, 3-chloro-4-piperidino-, hydrochloride
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CID 207674
5H-Dibenz(b,f)azepine, 2-chloro-10-(2-(dimethylamino)ethyl)-5-methyl-
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7-Chloro-3-isopropyl-4-(3-methyl-but-2-enyl)-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine
CID 475622
5H-Dibenzo(b,e)(1,4)diazepine, 10,11-dihydro-7-chloro-10-(2-(dimethylamino)ethyl)-
CID 16731
1,2-Ethanediamine, N'-(4-chloro-2-(phenylmethyl)phenyl)-N,N-diethyl-, monohydrochloride
CID 3039232
5H-Dibenz(b,f)azepine, 10-(2-aminoethyl)-8-chloro-5-methyl-
CID 3068990
7-Chloro-4,4-dimethyl-1,2,3,5-tetrahydro-1,4-benzodiazepin-4-ium iodide
CID 90674283
Cambridge id 5262390
CID 792560

Frequently Asked Questions

What is the IUPAC name of 1-N-[(4-aminophenyl)methyl]-1-N-[2-(azepan-1-yl)ethyl]-2-N-(2-chloro-6-ethylphenyl)prop-2-ene-1,2-diamine?
The IUPAC name of 1-N-[(4-aminophenyl)methyl]-1-N-[2-(azepan-1-yl)ethyl]-2-N-(2-chloro-6-ethylphenyl)prop-2-ene-1,2-diamine (CID 142270419) is 1-N-[(4-aminophenyl)methyl]-1-N-[2-(azepan-1-yl)ethyl]-2-N-(2-chloro-6-ethylphenyl)prop-2-ene-1,2-diamine.
What is the SMILES notation for 1-N-[(4-aminophenyl)methyl]-1-N-[2-(azepan-1-yl)ethyl]-2-N-(2-chloro-6-ethylphenyl)prop-2-ene-1,2-diamine?
The canonical SMILES for 1-N-[(4-aminophenyl)methyl]-1-N-[2-(azepan-1-yl)ethyl]-2-N-(2-chloro-6-ethylphenyl)prop-2-ene-1,2-diamine is C=C(CN(CCN1CCCCCC1)Cc1ccc(N)cc1)Nc1c(Cl)cccc1CC.
What is the InChIKey of 1-N-[(4-aminophenyl)methyl]-1-N-[2-(azepan-1-yl)ethyl]-2-N-(2-chloro-6-ethylphenyl)prop-2-ene-1,2-diamine?
The InChIKey is HQAVOBDEXQFLPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37ClN4/c1-3-23-9-8-10-25(27)26(23)29-21(2)19-31(20-22-11-13-24(28)14-12-22)18-17-30-15-6-4-5-7-16-30/h8-14,29H,2-7,15-20,28H2,1H3.
What are the key properties of 1-N-[(4-aminophenyl)methyl]-1-N-[2-(azepan-1-yl)ethyl]-2-N-(2-chloro-6-ethylphenyl)prop-2-ene-1,2-diamine?
1-N-[(4-aminophenyl)methyl]-1-N-[2-(azepan-1-yl)ethyl]-2-N-(2-chloro-6-ethylphenyl)prop-2-ene-1,2-diamine has a molecular weight of 441.06 g/mol, XLogP of 5.79, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(4-aminophenyl)methyl]-1-N-[2-(azepan-1-yl)ethyl]-2-N-(2-chloro-6-ethylphenyl)prop-2-ene-1,2-diamine is sourced from PubChem (CID 142270419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).