N-[[5-chloro-2-[(4-methylphenyl)methoxy]phenyl]methyl]-4-phenylbutan-2-amine;hydrochloride

C25H29Cl2NO — CID 17211413

IUPACN-[[5-chloro-2-[(4-methylphenyl)methoxy]phenyl]methyl]-4-phenylbutan-2-amine;hydrochloride
SMILESCc1ccc(COc2ccc(Cl)cc2CNC(C)CCc2ccccc2)cc1.Cl
InChIInChI=1S/C25H28ClNO.ClH/c1-19-8-11-22(12-9-19)18-28-25-15-14-24(26)16-23(25)17-27-20(2)10-13-21-6-4-3-5-7-21;/h3-9,11-12,14-16,20,27H,10,13,17-18H2,1-2H3;1H
InChIKeyZQHPQOQPGGPIAH-UHFFFAOYSA-N
MW430.42 g/mol
LogP6.76
Rot. Bonds9

About N-[[5-chloro-2-[(4-methylphenyl)methoxy]phenyl]methyl]-4-phenylbutan-2-amine;hydrochloride

N-[[5-chloro-2-[(4-methylphenyl)methoxy]phenyl]methyl]-4-phenylbutan-2-amine;hydrochloride (PubChem CID 17211413) has the molecular formula C25H29Cl2NO and a molecular weight of 430.42 g/mol. Its IUPAC name is N-[[5-chloro-2-[(4-methylphenyl)methoxy]phenyl]methyl]-4-phenylbutan-2-amine;hydrochloride.

Molecular Properties

Compound NameN-[[5-chloro-2-[(4-methylphenyl)methoxy]phenyl]methyl]-4-phenylbutan-2-amine;hydrochloride
PubChem CID17211413
Molecular FormulaC25H29Cl2NO
Molecular Weight430.42 g/mol
Exact Mass429.16
IUPAC NameN-[[5-chloro-2-[(4-methylphenyl)methoxy]phenyl]methyl]-4-phenylbutan-2-amine;hydrochloride
SMILESCc1ccc(COc2ccc(Cl)cc2CNC(C)CCc2ccccc2)cc1.Cl
InChIInChI=1S/C25H28ClNO.ClH/c1-19-8-11-22(12-9-19)18-28-25-15-14-24(26)16-23(25)17-27-20(2)10-13-21-6-4-3-5-7-21;/h3-9,11-12,14-16,20,27H,10,13,17-18H2,1-2H3;1H
InChIKeyZQHPQOQPGGPIAH-UHFFFAOYSA-N
XLogP6.76
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.42
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze N-[[5-chloro-2-[(4-methylphenyl)methoxy]phenyl]methyl]-4-phenylbutan-2-amine;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[5-chloro-2-[(2-chlorophenyl)methoxy]phenyl]methyl]-4-phenylbutan-2-amine;hydrochloride
CID 17211228
N-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]-4-phenylbutan-2-amine;hydrochloride
CID 17211168
(2S)-N-[[5-chloro-2-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methyl]-4-phenylbutan-2-amine
CID 51996267
N-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-phenylbutan-2-amine;hydrochloride
CID 17211095
N-[[2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-4-phenylbutan-2-amine
CID 17211084
N-[(3-chloro-4-phenylmethoxyphenyl)methyl]-4-phenylbutan-2-amine
CID 17211464
N-[[2-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-4-phenylbutan-2-amine
CID 66529561
N-[(5-chloro-3-methoxy-2-phenylmethoxyphenyl)methyl]-4-phenylbutan-2-amine;hydrochloride
CID 17211455
N-[[5-chloro-2-[(4-methylphenyl)methoxy]phenyl]methyl]ethanamine;hydrochloride
CID 17055704
N-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-4-phenylbutan-2-amine
CID 66534366
N-[[3-[(4-chlorophenyl)methoxy]phenyl]methyl]-4-phenylbutan-2-amine
CID 17211167
N-[(5-chloro-2-phenylmethoxyphenyl)methyl]ethanamine
CID 4716552

Frequently Asked Questions

What is the IUPAC name of N-[[5-chloro-2-[(4-methylphenyl)methoxy]phenyl]methyl]-4-phenylbutan-2-amine;hydrochloride?
The IUPAC name of N-[[5-chloro-2-[(4-methylphenyl)methoxy]phenyl]methyl]-4-phenylbutan-2-amine;hydrochloride (CID 17211413) is N-[[5-chloro-2-[(4-methylphenyl)methoxy]phenyl]methyl]-4-phenylbutan-2-amine;hydrochloride.
What is the SMILES notation for N-[[5-chloro-2-[(4-methylphenyl)methoxy]phenyl]methyl]-4-phenylbutan-2-amine;hydrochloride?
The canonical SMILES for N-[[5-chloro-2-[(4-methylphenyl)methoxy]phenyl]methyl]-4-phenylbutan-2-amine;hydrochloride is Cc1ccc(COc2ccc(Cl)cc2CNC(C)CCc2ccccc2)cc1.Cl.
What is the InChIKey of N-[[5-chloro-2-[(4-methylphenyl)methoxy]phenyl]methyl]-4-phenylbutan-2-amine;hydrochloride?
The InChIKey is ZQHPQOQPGGPIAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClNO.ClH/c1-19-8-11-22(12-9-19)18-28-25-15-14-24(26)16-23(25)17-27-20(2)10-13-21-6-4-3-5-7-21;/h3-9,11-12,14-16,20,27H,10,13,17-18H2,1-2H3;1H.
What are the key properties of N-[[5-chloro-2-[(4-methylphenyl)methoxy]phenyl]methyl]-4-phenylbutan-2-amine;hydrochloride?
N-[[5-chloro-2-[(4-methylphenyl)methoxy]phenyl]methyl]-4-phenylbutan-2-amine;hydrochloride has a molecular weight of 430.42 g/mol, XLogP of 6.76, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-chloro-2-[(4-methylphenyl)methoxy]phenyl]methyl]-4-phenylbutan-2-amine;hydrochloride is sourced from PubChem (CID 17211413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).