3-[(4-chloro-2-methylphenyl)methylamino]butanamide

C12H17ClN2O — CID 104854330

IUPAC3-[(4-chloro-2-methylphenyl)methylamino]butanamide
SMILESCc1cc(Cl)ccc1CNC(C)CC(N)=O
InChIInChI=1S/C12H17ClN2O/c1-8-5-11(13)4-3-10(8)7-15-9(2)6-12(14)16/h3-5,9,15H,6-7H2,1-2H3,(H2,14,16)
InChIKeyDDXFJJODPHWPIY-UHFFFAOYSA-N
MW240.73 g/mol
LogP2.00
Rot. Bonds5

About 3-[(4-chloro-2-methylphenyl)methylamino]butanamide

3-[(4-chloro-2-methylphenyl)methylamino]butanamide (PubChem CID 104854330) has the molecular formula C12H17ClN2O and a molecular weight of 240.73 g/mol. Its IUPAC name is 3-[(4-chloro-2-methylphenyl)methylamino]butanamide.

Molecular Properties

Compound Name3-[(4-chloro-2-methylphenyl)methylamino]butanamide
PubChem CID104854330
Molecular FormulaC12H17ClN2O
Molecular Weight240.73 g/mol
Exact Mass240.10
IUPAC Name3-[(4-chloro-2-methylphenyl)methylamino]butanamide
SMILESCc1cc(Cl)ccc1CNC(C)CC(N)=O
InChIInChI=1S/C12H17ClN2O/c1-8-5-11(13)4-3-10(8)7-15-9(2)6-12(14)16/h3-5,9,15H,6-7H2,1-2H3,(H2,14,16)
InChIKeyDDXFJJODPHWPIY-UHFFFAOYSA-N
XLogP2.00
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 ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(2,4-dimethylphenyl)methylamino]butanamide
CID 115676436
methyl 2-[(4-chloro-2-methylphenyl)methylamino]-4-methylpentanoate
CID 103275372
(2R)-2-[(4-chloro-2-methylphenyl)methylamino]-N-methylpropanamide
CID 91660689
(3R)-3-[(4-methyl-2-methylsulfanylphenyl)methylamino]butanamide
CID 97323672
methyl 2-[[2-(4-chloro-2-methylphenyl)acetyl]amino]propanoate
CID 22104881
N-[(4-chloro-2-methylphenyl)methyl]-4-methoxybutan-2-amine
CID 104854106
2-[(4-chloro-2-methylphenyl)methylamino]propane-1,3-diol
CID 104854266
(4-chloro-2-methylphenyl)methylcarbamic acid
CID 68522575
3-[(4-chloro-2-methylphenyl)methylamino]-2-hydroxypropanamide
CID 106172166
2-(4-chloro-2-methylphenyl)-N-propan-2-ylacetamide
CID 171546068
3-[(4-chloro-2-methylphenyl)methylamino]-4-methylpentan-1-ol
CID 104854271
N-[(4-chloro-2-methylphenyl)methyl]acetamide
CID 67968204

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chloro-2-methylphenyl)methylamino]butanamide?
The IUPAC name of 3-[(4-chloro-2-methylphenyl)methylamino]butanamide (CID 104854330) is 3-[(4-chloro-2-methylphenyl)methylamino]butanamide.
What is the SMILES notation for 3-[(4-chloro-2-methylphenyl)methylamino]butanamide?
The canonical SMILES for 3-[(4-chloro-2-methylphenyl)methylamino]butanamide is Cc1cc(Cl)ccc1CNC(C)CC(N)=O.
What is the InChIKey of 3-[(4-chloro-2-methylphenyl)methylamino]butanamide?
The InChIKey is DDXFJJODPHWPIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O/c1-8-5-11(13)4-3-10(8)7-15-9(2)6-12(14)16/h3-5,9,15H,6-7H2,1-2H3,(H2,14,16).
What are the key properties of 3-[(4-chloro-2-methylphenyl)methylamino]butanamide?
3-[(4-chloro-2-methylphenyl)methylamino]butanamide has a molecular weight of 240.73 g/mol, XLogP of 2.00, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chloro-2-methylphenyl)methylamino]butanamide is sourced from PubChem (CID 104854330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).