3-(1,3-benzodioxol-5-yl)-N-[(4-chlorophenyl)methyl]-3-phenylpropan-1-amine

C23H22ClNO2 — CID 2921730

IUPAC3-(1,3-benzodioxol-5-yl)-N-[(4-chlorophenyl)methyl]-3-phenylpropan-1-amine
SMILESClc1ccc(CNCCC(c2ccccc2)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C23H22ClNO2/c24-20-9-6-17(7-10-20)15-25-13-12-21(18-4-2-1-3-5-18)19-8-11-22-23(14-19)27-16-26-22/h1-11,14,21,25H,12-13,15-16H2
InChIKeyLEGHNZNZFBQOLP-UHFFFAOYSA-N
MW379.89 g/mol
LogP5.38
Rot. Bonds7

About 3-(1,3-benzodioxol-5-yl)-N-[(4-chlorophenyl)methyl]-3-phenylpropan-1-amine

3-(1,3-benzodioxol-5-yl)-N-[(4-chlorophenyl)methyl]-3-phenylpropan-1-amine (PubChem CID 2921730) has the molecular formula C23H22ClNO2 and a molecular weight of 379.89 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-N-[(4-chlorophenyl)methyl]-3-phenylpropan-1-amine.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-N-[(4-chlorophenyl)methyl]-3-phenylpropan-1-amine
PubChem CID2921730
Molecular FormulaC23H22ClNO2
Molecular Weight379.89 g/mol
Exact Mass379.13
IUPAC Name3-(1,3-benzodioxol-5-yl)-N-[(4-chlorophenyl)methyl]-3-phenylpropan-1-amine
SMILESClc1ccc(CNCCC(c2ccccc2)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C23H22ClNO2/c24-20-9-6-17(7-10-20)15-25-13-12-21(18-4-2-1-3-5-18)19-8-11-22-23(14-19)27-16-26-22/h1-11,14,21,25H,12-13,15-16H2
InChIKeyLEGHNZNZFBQOLP-UHFFFAOYSA-N
XLogP5.38
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.89
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[[[3-(1,3-benzodioxol-5-yl)-3-phenylpropyl]amino]methyl]-N,N-dimethylaniline
CID 3149165
5-[(1S)-2-(1,3-benzodioxol-5-yl)-1-phenylethyl]-1,3-benzodioxole
CID 154709114
3-(1,3-benzodioxol-5-yl)-3-(2-methoxyphenyl)-N-[(4-methylphenyl)methyl]propan-1-amine;hydrochloride
CID 126477757
4-[[[3-(1,3-benzodioxol-5-yl)-3-(2-methoxyphenyl)propyl]amino]methyl]-N,N-dimethylaniline
CID 3792586
N-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-N'-[(4-chlorophenyl)methyl]oxamide
CID 121132637
3-(1,3-benzodioxol-5-yl)-N-benzylpropan-1-amine
CID 141068575
[(3S)-3-(1,3-benzodioxol-5-yl)-3-phenylpropyl]-benzylazanium
CID 7317147
5-[1-chloro-2-(4-chlorophenyl)ethyl]-1,3-benzodioxole
CID 55222555
3-(1,3-benzodioxol-5-yl)-3-phenylpropanal
CID 86590650
2-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)propanoic acid
CID 82139345
2-(1,3-benzodioxol-5-ylmethylamino)-1-phenylethanol;hydrochloride
CID 6459444
(3S)-3-(1,3-benzodioxol-5-yl)-3-phenylpropanenitrile
CID 940181

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-[(4-chlorophenyl)methyl]-3-phenylpropan-1-amine?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-[(4-chlorophenyl)methyl]-3-phenylpropan-1-amine (CID 2921730) is 3-(1,3-benzodioxol-5-yl)-N-[(4-chlorophenyl)methyl]-3-phenylpropan-1-amine.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-N-[(4-chlorophenyl)methyl]-3-phenylpropan-1-amine?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-N-[(4-chlorophenyl)methyl]-3-phenylpropan-1-amine is Clc1ccc(CNCCC(c2ccccc2)c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-N-[(4-chlorophenyl)methyl]-3-phenylpropan-1-amine?
The InChIKey is LEGHNZNZFBQOLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClNO2/c24-20-9-6-17(7-10-20)15-25-13-12-21(18-4-2-1-3-5-18)19-8-11-22-23(14-19)27-16-26-22/h1-11,14,21,25H,12-13,15-16H2.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-N-[(4-chlorophenyl)methyl]-3-phenylpropan-1-amine?
3-(1,3-benzodioxol-5-yl)-N-[(4-chlorophenyl)methyl]-3-phenylpropan-1-amine has a molecular weight of 379.89 g/mol, XLogP of 5.38, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-N-[(4-chlorophenyl)methyl]-3-phenylpropan-1-amine is sourced from PubChem (CID 2921730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).