(1S)-N-[[3,5-dichloro-2-[(4-methylphenyl)methoxy]phenyl]methyl]-1-phenylethanamine

C23H23Cl2NO — CID 35697732

IUPAC(1S)-N-[[3,5-dichloro-2-[(4-methylphenyl)methoxy]phenyl]methyl]-1-phenylethanamine
SMILESCc1ccc(COc2c(Cl)cc(Cl)cc2CN[C@@H](C)c2ccccc2)cc1
InChIInChI=1S/C23H23Cl2NO/c1-16-8-10-18(11-9-16)15-27-23-20(12-21(24)13-22(23)25)14-26-17(2)19-6-4-3-5-7-19/h3-13,17,26H,14-15H2,1-2H3/t17-/m0/s1
InChIKeyNWWWZCDBNMNCSJ-KRWDZBQOSA-N
MW400.35 g/mol
LogP6.73
Rot. Bonds7

About (1S)-N-[[3,5-dichloro-2-[(4-methylphenyl)methoxy]phenyl]methyl]-1-phenylethanamine

(1S)-N-[[3,5-dichloro-2-[(4-methylphenyl)methoxy]phenyl]methyl]-1-phenylethanamine (PubChem CID 35697732) has the molecular formula C23H23Cl2NO and a molecular weight of 400.35 g/mol. Its IUPAC name is (1S)-N-[[3,5-dichloro-2-[(4-methylphenyl)methoxy]phenyl]methyl]-1-phenylethanamine.

Molecular Properties

Compound Name(1S)-N-[[3,5-dichloro-2-[(4-methylphenyl)methoxy]phenyl]methyl]-1-phenylethanamine
PubChem CID35697732
Molecular FormulaC23H23Cl2NO
Molecular Weight400.35 g/mol
Exact Mass399.12
IUPAC Name(1S)-N-[[3,5-dichloro-2-[(4-methylphenyl)methoxy]phenyl]methyl]-1-phenylethanamine
SMILESCc1ccc(COc2c(Cl)cc(Cl)cc2CN[C@@H](C)c2ccccc2)cc1
InChIInChI=1S/C23H23Cl2NO/c1-16-8-10-18(11-9-16)15-27-23-20(12-21(24)13-22(23)25)14-26-17(2)19-6-4-3-5-7-19/h3-13,17,26H,14-15H2,1-2H3/t17-/m0/s1
InChIKeyNWWWZCDBNMNCSJ-KRWDZBQOSA-N
XLogP6.73
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.35
LogP ≤ 56.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (1S)-N-[[3,5-dichloro-2-[(4-methylphenyl)methoxy]phenyl]methyl]-1-phenylethanamine with MolForge

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Related Compounds

N-[[3,5-dichloro-2-[(4-methylphenyl)methoxy]phenyl]methyl]propan-2-amine
CID 17156494
N-[[3,5-dichloro-2-[(4-methylphenyl)methoxy]phenyl]methyl]-2-methylpropan-1-amine
CID 35697855
N-[[2-[(4-methylphenyl)methoxy]phenyl]methyl]-1-phenylethanamine
CID 17054239
N-[[3,5-dichloro-2-[(4-methylphenyl)methoxy]phenyl]methyl]propan-1-amine
CID 35697832
1-[3,5-dichloro-2-[(4-methylphenyl)methoxy]phenyl]propan-2-amine
CID 63421756
N-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-phenylethanamine
CID 4715541
(1R)-N-[[4-[(4-methylphenyl)methoxy]phenyl]methyl]-1-phenylethanamine
CID 29186393
N-[[3,5-dichloro-2-[(4-methylphenyl)methoxy]phenyl]methyl]cycloheptanamine
CID 35697968
N-[[3,5-dichloro-2-[(4-methylphenyl)methoxy]phenyl]methyl]-N',N'-dimethylpropane-1,3-diamine
CID 35697888
N-[[2-[(4-methylphenyl)methoxy]naphthalen-1-yl]methyl]-1-phenylethanamine
CID 17054825
(1R)-N-[[2-[(3,4-dichlorophenyl)methoxy]phenyl]methyl]-1-phenylethanamine
CID 51990873
N-[[3,5-dichloro-2-[(4-methylphenyl)methoxy]phenyl]methyl]adamantan-2-amine
CID 35697691

Frequently Asked Questions

What is the IUPAC name of (1S)-N-[[3,5-dichloro-2-[(4-methylphenyl)methoxy]phenyl]methyl]-1-phenylethanamine?
The IUPAC name of (1S)-N-[[3,5-dichloro-2-[(4-methylphenyl)methoxy]phenyl]methyl]-1-phenylethanamine (CID 35697732) is (1S)-N-[[3,5-dichloro-2-[(4-methylphenyl)methoxy]phenyl]methyl]-1-phenylethanamine.
What is the SMILES notation for (1S)-N-[[3,5-dichloro-2-[(4-methylphenyl)methoxy]phenyl]methyl]-1-phenylethanamine?
The canonical SMILES for (1S)-N-[[3,5-dichloro-2-[(4-methylphenyl)methoxy]phenyl]methyl]-1-phenylethanamine is Cc1ccc(COc2c(Cl)cc(Cl)cc2CN[C@@H](C)c2ccccc2)cc1.
What is the InChIKey of (1S)-N-[[3,5-dichloro-2-[(4-methylphenyl)methoxy]phenyl]methyl]-1-phenylethanamine?
The InChIKey is NWWWZCDBNMNCSJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H23Cl2NO/c1-16-8-10-18(11-9-16)15-27-23-20(12-21(24)13-22(23)25)14-26-17(2)19-6-4-3-5-7-19/h3-13,17,26H,14-15H2,1-2H3/t17-/m0/s1.
What are the key properties of (1S)-N-[[3,5-dichloro-2-[(4-methylphenyl)methoxy]phenyl]methyl]-1-phenylethanamine?
(1S)-N-[[3,5-dichloro-2-[(4-methylphenyl)methoxy]phenyl]methyl]-1-phenylethanamine has a molecular weight of 400.35 g/mol, XLogP of 6.73, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[[3,5-dichloro-2-[(4-methylphenyl)methoxy]phenyl]methyl]-1-phenylethanamine is sourced from PubChem (CID 35697732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).