N-(3-bromo-4-methylphenyl)-3-(butan-2-ylamino)propanamide

C14H21BrN2O — CID 109013184

IUPACN-(3-bromo-4-methylphenyl)-3-(butan-2-ylamino)propanamide
SMILESCCC(C)NCCC(=O)Nc1ccc(C)c(Br)c1
InChIInChI=1S/C14H21BrN2O/c1-4-11(3)16-8-7-14(18)17-12-6-5-10(2)13(15)9-12/h5-6,9,11,16H,4,7-8H2,1-3H3,(H,17,18)
InChIKeyIYIKICPPQAEGCJ-UHFFFAOYSA-N
MW313.24 g/mol
LogP3.47
Rot. Bonds6

About N-(3-bromo-4-methylphenyl)-3-(butan-2-ylamino)propanamide

N-(3-bromo-4-methylphenyl)-3-(butan-2-ylamino)propanamide (PubChem CID 109013184) has the molecular formula C14H21BrN2O and a molecular weight of 313.24 g/mol. Its IUPAC name is N-(3-bromo-4-methylphenyl)-3-(butan-2-ylamino)propanamide.

Molecular Properties

Compound NameN-(3-bromo-4-methylphenyl)-3-(butan-2-ylamino)propanamide
PubChem CID109013184
Molecular FormulaC14H21BrN2O
Molecular Weight313.24 g/mol
Exact Mass312.08
IUPAC NameN-(3-bromo-4-methylphenyl)-3-(butan-2-ylamino)propanamide
SMILESCCC(C)NCCC(=O)Nc1ccc(C)c(Br)c1
InChIInChI=1S/C14H21BrN2O/c1-4-11(3)16-8-7-14(18)17-12-6-5-10(2)13(15)9-12/h5-6,9,11,16H,4,7-8H2,1-3H3,(H,17,18)
InChIKeyIYIKICPPQAEGCJ-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

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Related Compounds

N-(3-bromo-4-methylphenyl)-4-(propan-2-ylamino)butanamide
CID 63334817
3-(butan-2-ylamino)-N-(4-ethylphenyl)propanamide
CID 109013160
5-amino-N-(3-bromo-4-methylphenyl)-4-methylpentanamide
CID 82688133
3-(butan-2-ylamino)-N-(3-chloro-4-fluorophenyl)propanamide
CID 109013179
N-(3-bromo-4-methylphenyl)-3-methoxypropanamide
CID 55209257
N-(3-bromo-4-methylphenyl)-3-ethoxypropanamide
CID 55219341
N-(3-bromo-4-methylphenyl)-2-chloroacetamide
CID 2110928
N-(3-bromo-4-methylphenyl)-3-(2-methylanilino)propanamide
CID 109034087
3-(aminomethyl)-N-(3-bromo-4-methylphenyl)pentanamide
CID 81079486
6-amino-N-(3-bromo-4-methylphenyl)hexanamide
CID 63334946
N-(3-bromo-4-methylphenyl)-3-(cyclopentylamino)propanamide
CID 109013707
N-(3-bromo-4-methylphenyl)-3-[butyl(methyl)amino]propanamide
CID 109032458

Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-4-methylphenyl)-3-(butan-2-ylamino)propanamide?
The IUPAC name of N-(3-bromo-4-methylphenyl)-3-(butan-2-ylamino)propanamide (CID 109013184) is N-(3-bromo-4-methylphenyl)-3-(butan-2-ylamino)propanamide.
What is the SMILES notation for N-(3-bromo-4-methylphenyl)-3-(butan-2-ylamino)propanamide?
The canonical SMILES for N-(3-bromo-4-methylphenyl)-3-(butan-2-ylamino)propanamide is CCC(C)NCCC(=O)Nc1ccc(C)c(Br)c1.
What is the InChIKey of N-(3-bromo-4-methylphenyl)-3-(butan-2-ylamino)propanamide?
The InChIKey is IYIKICPPQAEGCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2O/c1-4-11(3)16-8-7-14(18)17-12-6-5-10(2)13(15)9-12/h5-6,9,11,16H,4,7-8H2,1-3H3,(H,17,18).
What are the key properties of N-(3-bromo-4-methylphenyl)-3-(butan-2-ylamino)propanamide?
N-(3-bromo-4-methylphenyl)-3-(butan-2-ylamino)propanamide 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)-3-(butan-2-ylamino)propanamide is sourced from PubChem (CID 109013184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).