N-(3-bromo-4-methylphenyl)-4-(propan-2-ylamino)butanamide

C14H21BrN2O — CID 63334817

IUPACN-(3-bromo-4-methylphenyl)-4-(propan-2-ylamino)butanamide
SMILESCc1ccc(NC(=O)CCCNC(C)C)cc1Br
InChIInChI=1S/C14H21BrN2O/c1-10(2)16-8-4-5-14(18)17-12-7-6-11(3)13(15)9-12/h6-7,9-10,16H,4-5,8H2,1-3H3,(H,17,18)
InChIKeyGCUQSNXWGRDRGK-UHFFFAOYSA-N
MW313.24 g/mol
LogP3.47
Rot. Bonds6

About N-(3-bromo-4-methylphenyl)-4-(propan-2-ylamino)butanamide

N-(3-bromo-4-methylphenyl)-4-(propan-2-ylamino)butanamide (PubChem CID 63334817) has the molecular formula C14H21BrN2O and a molecular weight of 313.24 g/mol. Its IUPAC name is N-(3-bromo-4-methylphenyl)-4-(propan-2-ylamino)butanamide.

Molecular Properties

Compound NameN-(3-bromo-4-methylphenyl)-4-(propan-2-ylamino)butanamide
PubChem CID63334817
Molecular FormulaC14H21BrN2O
Molecular Weight313.24 g/mol
Exact Mass312.08
IUPAC NameN-(3-bromo-4-methylphenyl)-4-(propan-2-ylamino)butanamide
SMILESCc1ccc(NC(=O)CCCNC(C)C)cc1Br
InChIInChI=1S/C14H21BrN2O/c1-10(2)16-8-4-5-14(18)17-12-7-6-11(3)13(15)9-12/h6-7,9-10,16H,4-5,8H2,1-3H3,(H,17,18)
InChIKeyGCUQSNXWGRDRGK-UHFFFAOYSA-N
XLogP3.47
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.24
LogP ≤ 53.47
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-(3-bromo-4-methylphenyl)-3-(butan-2-ylamino)propanamide
CID 109013184
6-amino-N-(3-bromo-4-methylphenyl)hexanamide
CID 63334946
N-[4-(propanoylamino)phenyl]-4-(propan-2-ylamino)butanamide
CID 60850102
5-amino-N-(3-bromo-4-methylphenyl)-4-methylpentanamide
CID 82688133
7-amino-N-(3-bromo-4-methylphenyl)heptanamide;hydrochloride
CID 119704606
N-(2,3-dihydro-1H-inden-5-yl)-4-(propan-2-ylamino)butanamide
CID 60849517
N-(4-bromo-2-methylphenyl)-4-(propan-2-ylamino)butanamide
CID 60850398
N-(3-bromo-4-methylphenyl)-3-methoxypropanamide
CID 55209257
2-chloro-N-methyl-5-[4-(propan-2-ylamino)butanoylamino]benzamide
CID 60928255
N-(3-bromo-4-methylphenyl)-2-chloroacetamide
CID 2110928
N-(4-methylsulfanylphenyl)-4-(propan-2-ylamino)butanamide
CID 60851275
N-(1H-indol-5-yl)-4-(propan-2-ylamino)butanamide
CID 61249519

Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-4-methylphenyl)-4-(propan-2-ylamino)butanamide?
The IUPAC name of N-(3-bromo-4-methylphenyl)-4-(propan-2-ylamino)butanamide (CID 63334817) is N-(3-bromo-4-methylphenyl)-4-(propan-2-ylamino)butanamide.
What is the SMILES notation for N-(3-bromo-4-methylphenyl)-4-(propan-2-ylamino)butanamide?
The canonical SMILES for N-(3-bromo-4-methylphenyl)-4-(propan-2-ylamino)butanamide is Cc1ccc(NC(=O)CCCNC(C)C)cc1Br.
What is the InChIKey of N-(3-bromo-4-methylphenyl)-4-(propan-2-ylamino)butanamide?
The InChIKey is GCUQSNXWGRDRGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2O/c1-10(2)16-8-4-5-14(18)17-12-7-6-11(3)13(15)9-12/h6-7,9-10,16H,4-5,8H2,1-3H3,(H,17,18).
What are the key properties of N-(3-bromo-4-methylphenyl)-4-(propan-2-ylamino)butanamide?
N-(3-bromo-4-methylphenyl)-4-(propan-2-ylamino)butanamide has a molecular weight of 313.24 g/mol, XLogP of 3.47, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromo-4-methylphenyl)-4-(propan-2-ylamino)butanamide is sourced from PubChem (CID 63334817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).