N-(4-chloro-2-methylphenyl)-3-(3-methylbutylamino)propanamide

C15H23ClN2O — CID 109032034

IUPACN-(4-chloro-2-methylphenyl)-3-(3-methylbutylamino)propanamide
SMILESCc1cc(Cl)ccc1NC(=O)CCNCCC(C)C
InChIInChI=1S/C15H23ClN2O/c1-11(2)6-8-17-9-7-15(19)18-14-5-4-13(16)10-12(14)3/h4-5,10-11,17H,6-9H2,1-3H3,(H,18,19)
InChIKeyJBBSEJIBKIOTSK-UHFFFAOYSA-N
MW282.81 g/mol
LogP3.61
Rot. Bonds7

About N-(4-chloro-2-methylphenyl)-3-(3-methylbutylamino)propanamide

N-(4-chloro-2-methylphenyl)-3-(3-methylbutylamino)propanamide (PubChem CID 109032034) has the molecular formula C15H23ClN2O and a molecular weight of 282.81 g/mol. Its IUPAC name is N-(4-chloro-2-methylphenyl)-3-(3-methylbutylamino)propanamide.

Molecular Properties

Compound NameN-(4-chloro-2-methylphenyl)-3-(3-methylbutylamino)propanamide
PubChem CID109032034
Molecular FormulaC15H23ClN2O
Molecular Weight282.81 g/mol
Exact Mass282.15
IUPAC NameN-(4-chloro-2-methylphenyl)-3-(3-methylbutylamino)propanamide
SMILESCc1cc(Cl)ccc1NC(=O)CCNCCC(C)C
InChIInChI=1S/C15H23ClN2O/c1-11(2)6-8-17-9-7-15(19)18-14-5-4-13(16)10-12(14)3/h4-5,10-11,17H,6-9H2,1-3H3,(H,18,19)
InChIKeyJBBSEJIBKIOTSK-UHFFFAOYSA-N
XLogP3.61
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.81
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(2,5-dimethylphenyl)-3-(3-methylbutylamino)propanamide
CID 109032011
N'-(4-chloro-2-methylphenyl)-N-(3-methylbutyl)oxamide
CID 4066103
N-(3,4-dimethylphenyl)-3-(3-methylbutylamino)propanamide
CID 109032012
N-(4-chloro-2-methylphenyl)-3-[2-(4-fluorophenyl)ethylamino]propanamide
CID 109025153
4-(4-chloro-2-methylanilino)-4-oxobutanoic acid
CID 731480
N-(4-chloro-2-methylphenyl)-3-(2,6-dimethylanilino)propanamide
CID 109035866
N-(2,4-dimethylphenyl)-4-methylpentanamide
CID 78775203
3-(4-bromo-2-methylanilino)-N-(4-chloro-2-methylphenyl)propanamide
CID 109038531
N-(4-chloro-2-methylphenyl)-N'-propan-2-ylpropanediamide
CID 108940886
N-(4-chloro-2-iodophenyl)-4-methylpentanamide
CID 103766832
N-(2,5-dichlorophenyl)-3-(2-methylpropylamino)propanamide
CID 109012904
4-chloro-N-(4-chloro-2-methylphenyl)-3-oxobutanamide
CID 86085592

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-methylphenyl)-3-(3-methylbutylamino)propanamide?
The IUPAC name of N-(4-chloro-2-methylphenyl)-3-(3-methylbutylamino)propanamide (CID 109032034) is N-(4-chloro-2-methylphenyl)-3-(3-methylbutylamino)propanamide.
What is the SMILES notation for N-(4-chloro-2-methylphenyl)-3-(3-methylbutylamino)propanamide?
The canonical SMILES for N-(4-chloro-2-methylphenyl)-3-(3-methylbutylamino)propanamide is Cc1cc(Cl)ccc1NC(=O)CCNCCC(C)C.
What is the InChIKey of N-(4-chloro-2-methylphenyl)-3-(3-methylbutylamino)propanamide?
The InChIKey is JBBSEJIBKIOTSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23ClN2O/c1-11(2)6-8-17-9-7-15(19)18-14-5-4-13(16)10-12(14)3/h4-5,10-11,17H,6-9H2,1-3H3,(H,18,19).
What are the key properties of N-(4-chloro-2-methylphenyl)-3-(3-methylbutylamino)propanamide?
N-(4-chloro-2-methylphenyl)-3-(3-methylbutylamino)propanamide has a molecular weight of 282.81 g/mol, XLogP of 3.61, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-methylphenyl)-3-(3-methylbutylamino)propanamide is sourced from PubChem (CID 109032034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).