(2S)-4-(3-chloro-5-methylphenyl)butan-2-amine

C11H16ClN — CID 130649433

IUPAC(2S)-4-(3-chloro-5-methylphenyl)butan-2-amine
SMILESCc1cc(Cl)cc(CC[C@H](C)N)c1
InChIInChI=1S/C11H16ClN/c1-8-5-10(4-3-9(2)13)7-11(12)6-8/h5-7,9H,3-4,13H2,1-2H3/t9-/m0/s1
InChIKeyJDQFZEMMFUJGDN-VIFPVBQESA-N
MW197.71 g/mol
LogP2.93
Rot. Bonds3

About (2S)-4-(3-chloro-5-methylphenyl)butan-2-amine

(2S)-4-(3-chloro-5-methylphenyl)butan-2-amine (PubChem CID 130649433) has the molecular formula C11H16ClN and a molecular weight of 197.71 g/mol. Its IUPAC name is (2S)-4-(3-chloro-5-methylphenyl)butan-2-amine.

Molecular Properties

Compound Name(2S)-4-(3-chloro-5-methylphenyl)butan-2-amine
PubChem CID130649433
Molecular FormulaC11H16ClN
Molecular Weight197.71 g/mol
Exact Mass197.10
IUPAC Name(2S)-4-(3-chloro-5-methylphenyl)butan-2-amine
SMILESCc1cc(Cl)cc(CC[C@H](C)N)c1
InChIInChI=1S/C11H16ClN/c1-8-5-10(4-3-9(2)13)7-11(12)6-8/h5-7,9H,3-4,13H2,1-2H3/t9-/m0/s1
InChIKeyJDQFZEMMFUJGDN-VIFPVBQESA-N
XLogP2.93
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.71
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-chloro-3-methyl-5-(3-methylpentyl)benzene
CID 170769556
(2S)-4-(3-chloro-5-fluorophenyl)butan-2-amine
CID 130650457
(2R)-4-(3-fluoro-5-methylphenyl)butan-2-amine
CID 131289439
O-[2-(3-chloro-5-methylphenyl)ethyl]hydroxylamine
CID 117280299
3-(3-chloro-5-methylphenyl)propan-1-amine
CID 83696794
4-(2,4,6-trimethylphenyl)butan-2-amine
CID 62550210
4-(4-chloro-3-methylphenyl)butan-2-amine
CID 130054284
(2S)-4-(3,5-dibromophenyl)butan-2-amine
CID 130719784
4-[4-(4-chlorophenyl)phenyl]butan-2-amine
CID 82541976
1-(3,5-dimethylphenyl)pentan-3-amine
CID 61028889
O-[(3-chloro-5-methylphenyl)methyl]hydroxylamine
CID 117276898
5-(3-methyl-5-methylsulfanylphenyl)pentan-2-amine
CID 123273129

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(3-chloro-5-methylphenyl)butan-2-amine?
The IUPAC name of (2S)-4-(3-chloro-5-methylphenyl)butan-2-amine (CID 130649433) is (2S)-4-(3-chloro-5-methylphenyl)butan-2-amine.
What is the SMILES notation for (2S)-4-(3-chloro-5-methylphenyl)butan-2-amine?
The canonical SMILES for (2S)-4-(3-chloro-5-methylphenyl)butan-2-amine is Cc1cc(Cl)cc(CC[C@H](C)N)c1.
What is the InChIKey of (2S)-4-(3-chloro-5-methylphenyl)butan-2-amine?
The InChIKey is JDQFZEMMFUJGDN-VIFPVBQESA-N. The full InChI is InChI=1S/C11H16ClN/c1-8-5-10(4-3-9(2)13)7-11(12)6-8/h5-7,9H,3-4,13H2,1-2H3/t9-/m0/s1.
What are the key properties of (2S)-4-(3-chloro-5-methylphenyl)butan-2-amine?
(2S)-4-(3-chloro-5-methylphenyl)butan-2-amine has a molecular weight of 197.71 g/mol, XLogP of 2.93, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(3-chloro-5-methylphenyl)butan-2-amine is sourced from PubChem (CID 130649433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).