(2S)-N-[(3,4-dichlorophenyl)methyl]-4-(4-methoxyphenyl)butan-2-amine

C18H21Cl2NO — CID 784034

IUPAC(2S)-N-[(3,4-dichlorophenyl)methyl]-4-(4-methoxyphenyl)butan-2-amine
SMILESCOc1ccc(CC[C@H](C)NCc2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C18H21Cl2NO/c1-13(3-4-14-5-8-16(22-2)9-6-14)21-12-15-7-10-17(19)18(20)11-15/h5-11,13,21H,3-4,12H2,1-2H3/t13-/m0/s1
InChIKeyUVHNUCRTVFKTMB-ZDUSSCGKSA-N
MW338.28 g/mol
LogP5.11
Rot. Bonds7

About (2S)-N-[(3,4-dichlorophenyl)methyl]-4-(4-methoxyphenyl)butan-2-amine

(2S)-N-[(3,4-dichlorophenyl)methyl]-4-(4-methoxyphenyl)butan-2-amine (PubChem CID 784034) has the molecular formula C18H21Cl2NO and a molecular weight of 338.28 g/mol. Its IUPAC name is (2S)-N-[(3,4-dichlorophenyl)methyl]-4-(4-methoxyphenyl)butan-2-amine.

Molecular Properties

Compound Name(2S)-N-[(3,4-dichlorophenyl)methyl]-4-(4-methoxyphenyl)butan-2-amine
PubChem CID784034
Molecular FormulaC18H21Cl2NO
Molecular Weight338.28 g/mol
Exact Mass337.10
IUPAC Name(2S)-N-[(3,4-dichlorophenyl)methyl]-4-(4-methoxyphenyl)butan-2-amine
SMILESCOc1ccc(CC[C@H](C)NCc2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C18H21Cl2NO/c1-13(3-4-14-5-8-16(22-2)9-6-14)21-12-15-7-10-17(19)18(20)11-15/h5-11,13,21H,3-4,12H2,1-2H3/t13-/m0/s1
InChIKeyUVHNUCRTVFKTMB-ZDUSSCGKSA-N
XLogP5.11
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.28
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(3,4-dichlorophenyl)methyl]-4-phenylbutan-2-amine
CID 17211336
[5-[[4-(3,4-dichlorophenyl)butan-2-ylamino]methyl]-2-fluorophenyl]chloranium
CID 147086633
(2S)-4-(4-methoxyphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]butan-2-amine
CID 30982638
4-(4-methoxyphenyl)-N-[(2-methylphenyl)methyl]butan-2-amine
CID 60913277
4-(4-methoxyphenyl)-N-(1,2-oxazol-5-ylmethyl)butan-2-amine
CID 106414728
4-(4-methoxyphenyl)-N-(1,3-thiazol-5-ylmethyl)butan-2-amine
CID 115732215
N-[(3,4-dichlorophenyl)methyl]butan-2-amine;hydrochloride
CID 17293997
1-bromo-N-[(3,4-dichlorophenyl)methyl]propan-2-amine
CID 107859511
N-[(3-chloro-4-fluorophenyl)methyl]-4-phenylbutan-2-amine
CID 63476474
4-chloro-3-fluoro-N-[4-(4-methoxyphenyl)butan-2-yl]aniline
CID 43786115
4-(4-methoxyphenyl)-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]butan-2-amine
CID 61013750
4-[3-[(3-chloro-4,5-dimethoxyphenyl)methylamino]butyl]phenol
CID 119122214

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3,4-dichlorophenyl)methyl]-4-(4-methoxyphenyl)butan-2-amine?
The IUPAC name of (2S)-N-[(3,4-dichlorophenyl)methyl]-4-(4-methoxyphenyl)butan-2-amine (CID 784034) is (2S)-N-[(3,4-dichlorophenyl)methyl]-4-(4-methoxyphenyl)butan-2-amine.
What is the SMILES notation for (2S)-N-[(3,4-dichlorophenyl)methyl]-4-(4-methoxyphenyl)butan-2-amine?
The canonical SMILES for (2S)-N-[(3,4-dichlorophenyl)methyl]-4-(4-methoxyphenyl)butan-2-amine is COc1ccc(CC[C@H](C)NCc2ccc(Cl)c(Cl)c2)cc1.
What is the InChIKey of (2S)-N-[(3,4-dichlorophenyl)methyl]-4-(4-methoxyphenyl)butan-2-amine?
The InChIKey is UVHNUCRTVFKTMB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H21Cl2NO/c1-13(3-4-14-5-8-16(22-2)9-6-14)21-12-15-7-10-17(19)18(20)11-15/h5-11,13,21H,3-4,12H2,1-2H3/t13-/m0/s1.
What are the key properties of (2S)-N-[(3,4-dichlorophenyl)methyl]-4-(4-methoxyphenyl)butan-2-amine?
(2S)-N-[(3,4-dichlorophenyl)methyl]-4-(4-methoxyphenyl)butan-2-amine has a molecular weight of 338.28 g/mol, XLogP of 5.11, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(3,4-dichlorophenyl)methyl]-4-(4-methoxyphenyl)butan-2-amine is sourced from PubChem (CID 784034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).