(2S)-N-[[2-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-phenylbutan-2-amine

C25H28ClNO2 — CID 51988848

IUPAC(2S)-N-[[2-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-phenylbutan-2-amine
SMILESCOc1cccc(CN[C@@H](C)CCc2ccccc2)c1OCc1cccc(Cl)c1
InChIInChI=1S/C25H28ClNO2/c1-19(14-15-20-8-4-3-5-9-20)27-17-22-11-7-13-24(28-2)25(22)29-18-21-10-6-12-23(26)16-21/h3-13,16,19,27H,14-15,17-18H2,1-2H3/t19-/m0/s1
InChIKeyHFNPUPHJGVYOLS-IBGZPJMESA-N
MW409.96 g/mol
LogP6.04
Rot. Bonds10

About (2S)-N-[[2-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-phenylbutan-2-amine

(2S)-N-[[2-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-phenylbutan-2-amine (PubChem CID 51988848) has the molecular formula C25H28ClNO2 and a molecular weight of 409.96 g/mol. Its IUPAC name is (2S)-N-[[2-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-phenylbutan-2-amine.

Molecular Properties

Compound Name(2S)-N-[[2-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-phenylbutan-2-amine
PubChem CID51988848
Molecular FormulaC25H28ClNO2
Molecular Weight409.96 g/mol
Exact Mass409.18
IUPAC Name(2S)-N-[[2-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-phenylbutan-2-amine
SMILESCOc1cccc(CN[C@@H](C)CCc2ccccc2)c1OCc1cccc(Cl)c1
InChIInChI=1S/C25H28ClNO2/c1-19(14-15-20-8-4-3-5-9-20)27-17-22-11-7-13-24(28-2)25(22)29-18-21-10-6-12-23(26)16-21/h3-13,16,19,27H,14-15,17-18H2,1-2H3/t19-/m0/s1
InChIKeyHFNPUPHJGVYOLS-IBGZPJMESA-N
XLogP6.04
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.96
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-phenylbutan-2-amine
CID 17211116
(1S)-N-[[2-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-1-phenylethanamine
CID 51988789
N-[[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-phenylbutan-2-amine;hydrochloride
CID 17211113
N-[(5-chloro-3-methoxy-2-phenylmethoxyphenyl)methyl]-4-phenylbutan-2-amine;hydrochloride
CID 17211455
(2S)-N-[[3-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-4-phenylbutan-2-amine
CID 51991602
(2S)-N-[[3-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-phenylbutan-2-amine
CID 51994660
(2S)-N-[(5-chloro-3-methoxy-2-propoxyphenyl)methyl]-4-phenylbutan-2-amine
CID 51988416
N-[[2-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-4-phenylbutan-2-amine
CID 66529561
N-[[2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-4-phenylbutan-2-amine
CID 17211084
N-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-4-phenylbutan-2-amine
CID 66534366
N-[[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-phenylethanamine;hydrochloride
CID 17289861
N-[(3-methoxy-2-phenylmethoxyphenyl)methyl]-1,1-diphenylmethanamine
CID 19644572

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[2-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-phenylbutan-2-amine?
The IUPAC name of (2S)-N-[[2-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-phenylbutan-2-amine (CID 51988848) is (2S)-N-[[2-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-phenylbutan-2-amine.
What is the SMILES notation for (2S)-N-[[2-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-phenylbutan-2-amine?
The canonical SMILES for (2S)-N-[[2-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-phenylbutan-2-amine is COc1cccc(CN[C@@H](C)CCc2ccccc2)c1OCc1cccc(Cl)c1.
What is the InChIKey of (2S)-N-[[2-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-phenylbutan-2-amine?
The InChIKey is HFNPUPHJGVYOLS-IBGZPJMESA-N. The full InChI is InChI=1S/C25H28ClNO2/c1-19(14-15-20-8-4-3-5-9-20)27-17-22-11-7-13-24(28-2)25(22)29-18-21-10-6-12-23(26)16-21/h3-13,16,19,27H,14-15,17-18H2,1-2H3/t19-/m0/s1.
What are the key properties of (2S)-N-[[2-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-phenylbutan-2-amine?
(2S)-N-[[2-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-phenylbutan-2-amine has a molecular weight of 409.96 g/mol, XLogP of 6.04, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[[2-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-phenylbutan-2-amine is sourced from PubChem (CID 51988848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).