(2S)-N-[(5-chloro-3-methoxy-2-propoxyphenyl)methyl]-4-phenylbutan-2-amine

C21H28ClNO2 — CID 51988416

IUPAC(2S)-N-[(5-chloro-3-methoxy-2-propoxyphenyl)methyl]-4-phenylbutan-2-amine
SMILESCCCOc1c(CN[C@@H](C)CCc2ccccc2)cc(Cl)cc1OC
InChIInChI=1S/C21H28ClNO2/c1-4-12-25-21-18(13-19(22)14-20(21)24-3)15-23-16(2)10-11-17-8-6-5-7-9-17/h5-9,13-14,16,23H,4,10-12,15H2,1-3H3/t16-/m0/s1
InChIKeyUHNRDENGIIFJGL-INIZCTEOSA-N
MW361.91 g/mol
LogP5.25
Rot. Bonds10

About (2S)-N-[(5-chloro-3-methoxy-2-propoxyphenyl)methyl]-4-phenylbutan-2-amine

(2S)-N-[(5-chloro-3-methoxy-2-propoxyphenyl)methyl]-4-phenylbutan-2-amine (PubChem CID 51988416) has the molecular formula C21H28ClNO2 and a molecular weight of 361.91 g/mol. Its IUPAC name is (2S)-N-[(5-chloro-3-methoxy-2-propoxyphenyl)methyl]-4-phenylbutan-2-amine.

Molecular Properties

Compound Name(2S)-N-[(5-chloro-3-methoxy-2-propoxyphenyl)methyl]-4-phenylbutan-2-amine
PubChem CID51988416
Molecular FormulaC21H28ClNO2
Molecular Weight361.91 g/mol
Exact Mass361.18
IUPAC Name(2S)-N-[(5-chloro-3-methoxy-2-propoxyphenyl)methyl]-4-phenylbutan-2-amine
SMILESCCCOc1c(CN[C@@H](C)CCc2ccccc2)cc(Cl)cc1OC
InChIInChI=1S/C21H28ClNO2/c1-4-12-25-21-18(13-19(22)14-20(21)24-3)15-23-16(2)10-11-17-8-6-5-7-9-17/h5-9,13-14,16,23H,4,10-12,15H2,1-3H3/t16-/m0/s1
InChIKeyUHNRDENGIIFJGL-INIZCTEOSA-N
XLogP5.25
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.91
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(5-chloro-3-methoxy-2-phenylmethoxyphenyl)methyl]-4-phenylbutan-2-amine;hydrochloride
CID 17211455
(2R)-4-phenyl-N-[(2-propoxyphenyl)methyl]butan-2-amine
CID 29221946
N-[(2-bromo-5-methoxy-4-propoxyphenyl)methyl]-4-phenylbutan-2-amine
CID 66535562
(2S)-N-[[2-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-phenylbutan-2-amine
CID 51988848
N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-4-phenylbutan-2-amine
CID 17211263
N-[[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-phenylbutan-2-amine
CID 17211116
(2R)-N-[(5-bromo-2-propoxyphenyl)methyl]-4-phenylbutan-2-amine
CID 29224851
N-[[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-phenylbutan-2-amine;hydrochloride
CID 17211113
N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-4-phenylbutan-2-amine;hydrochloride
CID 17211280
N-[(5-chloro-3-methoxy-2-phenylmethoxyphenyl)methyl]-3-methylbutan-1-amine;hydrochloride
CID 17210688
N-[[2-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-4-phenylbutan-2-amine
CID 66529561
N-[(5-chloro-3-methoxy-2-phenylmethoxyphenyl)methyl]-1-(2-methoxyphenyl)methanamine
CID 17208332

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(5-chloro-3-methoxy-2-propoxyphenyl)methyl]-4-phenylbutan-2-amine?
The IUPAC name of (2S)-N-[(5-chloro-3-methoxy-2-propoxyphenyl)methyl]-4-phenylbutan-2-amine (CID 51988416) is (2S)-N-[(5-chloro-3-methoxy-2-propoxyphenyl)methyl]-4-phenylbutan-2-amine.
What is the SMILES notation for (2S)-N-[(5-chloro-3-methoxy-2-propoxyphenyl)methyl]-4-phenylbutan-2-amine?
The canonical SMILES for (2S)-N-[(5-chloro-3-methoxy-2-propoxyphenyl)methyl]-4-phenylbutan-2-amine is CCCOc1c(CN[C@@H](C)CCc2ccccc2)cc(Cl)cc1OC.
What is the InChIKey of (2S)-N-[(5-chloro-3-methoxy-2-propoxyphenyl)methyl]-4-phenylbutan-2-amine?
The InChIKey is UHNRDENGIIFJGL-INIZCTEOSA-N. The full InChI is InChI=1S/C21H28ClNO2/c1-4-12-25-21-18(13-19(22)14-20(21)24-3)15-23-16(2)10-11-17-8-6-5-7-9-17/h5-9,13-14,16,23H,4,10-12,15H2,1-3H3/t16-/m0/s1.
What are the key properties of (2S)-N-[(5-chloro-3-methoxy-2-propoxyphenyl)methyl]-4-phenylbutan-2-amine?
(2S)-N-[(5-chloro-3-methoxy-2-propoxyphenyl)methyl]-4-phenylbutan-2-amine has a molecular weight of 361.91 g/mol, XLogP of 5.25, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(5-chloro-3-methoxy-2-propoxyphenyl)methyl]-4-phenylbutan-2-amine is sourced from PubChem (CID 51988416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).