(2S)-2-amino-N-[2-(3-chlorophenyl)ethyl]butanamide

C12H17ClN2O — CID 79022783

IUPAC(2S)-2-amino-N-[2-(3-chlorophenyl)ethyl]butanamide
SMILESCC[C@H](N)C(=O)NCCc1cccc(Cl)c1
InChIInChI=1S/C12H17ClN2O/c1-2-11(14)12(16)15-7-6-9-4-3-5-10(13)8-9/h3-5,8,11H,2,6-7,14H2,1H3,(H,15,16)/t11-/m0/s1
InChIKeySMTJOUXTZIOWTD-NSHDSACASA-N
MW240.73 g/mol
LogP1.74
Rot. Bonds5

About (2S)-2-amino-N-[2-(3-chlorophenyl)ethyl]butanamide

(2S)-2-amino-N-[2-(3-chlorophenyl)ethyl]butanamide (PubChem CID 79022783) has the molecular formula C12H17ClN2O and a molecular weight of 240.73 g/mol. Its IUPAC name is (2S)-2-amino-N-[2-(3-chlorophenyl)ethyl]butanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[2-(3-chlorophenyl)ethyl]butanamide
PubChem CID79022783
Molecular FormulaC12H17ClN2O
Molecular Weight240.73 g/mol
Exact Mass240.10
IUPAC Name(2S)-2-amino-N-[2-(3-chlorophenyl)ethyl]butanamide
SMILESCC[C@H](N)C(=O)NCCc1cccc(Cl)c1
InChIInChI=1S/C12H17ClN2O/c1-2-11(14)12(16)15-7-6-9-4-3-5-10(13)8-9/h3-5,8,11H,2,6-7,14H2,1H3,(H,15,16)/t11-/m0/s1
InChIKeySMTJOUXTZIOWTD-NSHDSACASA-N
XLogP1.74
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.73
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-amino-N-[2-(3-chlorophenyl)ethyl]pentanamide
CID 61276094
(2R)-2-amino-N-[2-(3-chlorophenyl)ethyl]pentanamide
CID 103794106
N-[2-(3-chlorophenyl)ethyl]-2-methylpropanamide
CID 4249207
2-amino-N-[2-(3-chlorophenyl)ethyl]-3-methylbutanamide;hydrochloride
CID 119270589
(2S)-2-amino-N-[2-(3-fluorophenyl)ethyl]butanamide;hydrochloride
CID 119273296
(2R)-N-[2-(3-chlorophenyl)ethyl]-2-methoxybutanamide
CID 94784903
2-(3-chlorophenyl)ethylurea
CID 127513466
2-amino-N-[1-(3-chlorophenyl)propan-2-yl]butanamide
CID 43705773
N-[2-(3-chlorophenyl)ethyl]-3-(ethylamino)-2-methylpropanamide
CID 55122740
N-[2-(3-chlorophenyl)ethyl]-2-methyl-3-(methylamino)propanamide
CID 79202005
(2S)-2-amino-N-(3-chlorophenyl)butanamide;hydrochloride
CID 119262061
methyl N-[2-(3-chlorophenyl)ethyl]carbamate
CID 897069

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[2-(3-chlorophenyl)ethyl]butanamide?
The IUPAC name of (2S)-2-amino-N-[2-(3-chlorophenyl)ethyl]butanamide (CID 79022783) is (2S)-2-amino-N-[2-(3-chlorophenyl)ethyl]butanamide.
What is the SMILES notation for (2S)-2-amino-N-[2-(3-chlorophenyl)ethyl]butanamide?
The canonical SMILES for (2S)-2-amino-N-[2-(3-chlorophenyl)ethyl]butanamide is CC[C@H](N)C(=O)NCCc1cccc(Cl)c1.
What is the InChIKey of (2S)-2-amino-N-[2-(3-chlorophenyl)ethyl]butanamide?
The InChIKey is SMTJOUXTZIOWTD-NSHDSACASA-N. The full InChI is InChI=1S/C12H17ClN2O/c1-2-11(14)12(16)15-7-6-9-4-3-5-10(13)8-9/h3-5,8,11H,2,6-7,14H2,1H3,(H,15,16)/t11-/m0/s1.
What are the key properties of (2S)-2-amino-N-[2-(3-chlorophenyl)ethyl]butanamide?
(2S)-2-amino-N-[2-(3-chlorophenyl)ethyl]butanamide has a molecular weight of 240.73 g/mol, XLogP of 1.74, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[2-(3-chlorophenyl)ethyl]butanamide is sourced from PubChem (CID 79022783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).