4-amino-N-[(3-chlorophenyl)methyl]-2-methylbutanamide

C12H17ClN2O — CID 80542146

IUPAC4-amino-N-[(3-chlorophenyl)methyl]-2-methylbutanamide
SMILESCC(CCN)C(=O)NCc1cccc(Cl)c1
InChIInChI=1S/C12H17ClN2O/c1-9(5-6-14)12(16)15-8-10-3-2-4-11(13)7-10/h2-4,7,9H,5-6,8,14H2,1H3,(H,15,16)
InChIKeyAYDSBDXZEIXBHN-UHFFFAOYSA-N
MW240.73 g/mol
LogP1.94
Rot. Bonds5

About 4-amino-N-[(3-chlorophenyl)methyl]-2-methylbutanamide

4-amino-N-[(3-chlorophenyl)methyl]-2-methylbutanamide (PubChem CID 80542146) has the molecular formula C12H17ClN2O and a molecular weight of 240.73 g/mol. Its IUPAC name is 4-amino-N-[(3-chlorophenyl)methyl]-2-methylbutanamide.

Molecular Properties

Compound Name4-amino-N-[(3-chlorophenyl)methyl]-2-methylbutanamide
PubChem CID80542146
Molecular FormulaC12H17ClN2O
Molecular Weight240.73 g/mol
Exact Mass240.10
IUPAC Name4-amino-N-[(3-chlorophenyl)methyl]-2-methylbutanamide
SMILESCC(CCN)C(=O)NCc1cccc(Cl)c1
InChIInChI=1S/C12H17ClN2O/c1-9(5-6-14)12(16)15-8-10-3-2-4-11(13)7-10/h2-4,7,9H,5-6,8,14H2,1H3,(H,15,16)
InChIKeyAYDSBDXZEIXBHN-UHFFFAOYSA-N
XLogP1.94
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 ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-amino-N-[(3-chloro-4-fluorophenyl)methyl]-2-methylbutanamide
CID 80545171
4-amino-N-[(5-chloro-2-fluorophenyl)methyl]-2-methylbutanamide
CID 115156054
2-(aminomethyl)-N-[(3-chlorophenyl)methyl]pentanamide
CID 65226161
N-[(3-chlorophenyl)methyl]-2,3,3-trimethylbutanamide
CID 70795299
2-amino-N-[(3-chlorophenyl)methyl]-3-methylpentanamide
CID 43515242
N-[(3-chlorophenyl)methyl]-2-ethylbutanamide
CID 17071149
N-[(3-chlorophenyl)methyl]-3,3-dimethyl-2-propan-2-ylbutanamide
CID 58124287
N-[(3-chlorophenyl)methyl]-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide
CID 76946155
4-amino-N-[(3,4-dimethoxyphenyl)methyl]-2-methylbutanamide
CID 80542148
2-amino-N-[(3-chlorophenyl)methyl]-3-methoxypropanamide
CID 81082143
2-amino-N-[(3-chlorophenyl)methyl]-3-methoxypropanamide;hydrochloride
CID 120983730
(2R)-2-(carbamoylamino)-N-[(3-chlorophenyl)methyl]-4-methylsulfanylbutanamide
CID 2400618

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[(3-chlorophenyl)methyl]-2-methylbutanamide?
The IUPAC name of 4-amino-N-[(3-chlorophenyl)methyl]-2-methylbutanamide (CID 80542146) is 4-amino-N-[(3-chlorophenyl)methyl]-2-methylbutanamide.
What is the SMILES notation for 4-amino-N-[(3-chlorophenyl)methyl]-2-methylbutanamide?
The canonical SMILES for 4-amino-N-[(3-chlorophenyl)methyl]-2-methylbutanamide is CC(CCN)C(=O)NCc1cccc(Cl)c1.
What is the InChIKey of 4-amino-N-[(3-chlorophenyl)methyl]-2-methylbutanamide?
The InChIKey is AYDSBDXZEIXBHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O/c1-9(5-6-14)12(16)15-8-10-3-2-4-11(13)7-10/h2-4,7,9H,5-6,8,14H2,1H3,(H,15,16).
What are the key properties of 4-amino-N-[(3-chlorophenyl)methyl]-2-methylbutanamide?
4-amino-N-[(3-chlorophenyl)methyl]-2-methylbutanamide has a molecular weight of 240.73 g/mol, XLogP of 1.94, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[(3-chlorophenyl)methyl]-2-methylbutanamide is sourced from PubChem (CID 80542146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).