N-(3-aminobutyl)-3-bromo-4-methylbenzamide

C12H17BrN2O — CID 81476590

IUPACN-(3-aminobutyl)-3-bromo-4-methylbenzamide
SMILESCc1ccc(C(=O)NCCC(C)N)cc1Br
InChIInChI=1S/C12H17BrN2O/c1-8-3-4-10(7-11(8)13)12(16)15-6-5-9(2)14/h3-4,7,9H,5-6,14H2,1-2H3,(H,15,16)
InChIKeyQBBOBGDMKDJGLR-UHFFFAOYSA-N
MW285.19 g/mol
LogP2.22
Rot. Bonds4

About N-(3-aminobutyl)-3-bromo-4-methylbenzamide

N-(3-aminobutyl)-3-bromo-4-methylbenzamide (PubChem CID 81476590) has the molecular formula C12H17BrN2O and a molecular weight of 285.19 g/mol. Its IUPAC name is N-(3-aminobutyl)-3-bromo-4-methylbenzamide.

Molecular Properties

Compound NameN-(3-aminobutyl)-3-bromo-4-methylbenzamide
PubChem CID81476590
Molecular FormulaC12H17BrN2O
Molecular Weight285.19 g/mol
Exact Mass284.05
IUPAC NameN-(3-aminobutyl)-3-bromo-4-methylbenzamide
SMILESCc1ccc(C(=O)NCCC(C)N)cc1Br
InChIInChI=1S/C12H17BrN2O/c1-8-3-4-10(7-11(8)13)12(16)15-6-5-9(2)14/h3-4,7,9H,5-6,14H2,1-2H3,(H,15,16)
InChIKeyQBBOBGDMKDJGLR-UHFFFAOYSA-N
XLogP2.22
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.19
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze N-(3-aminobutyl)-3-bromo-4-methylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(3-aminobutyl)-4-bromo-3-chlorobenzamide
CID 81295761
3-bromo-4-methyl-N-[2-(propan-2-ylamino)ethyl]benzamide
CID 81476107
6-[(3-bromo-4-methylbenzoyl)amino]-4-methylhexanoic acid
CID 81470620
N-(3-aminobutyl)-4-methylbenzamide;hydrochloride
CID 119497304
N-(4-amino-4-oxobutyl)-3-bromo-4-methylbenzamide
CID 79466852
3-bromo-4-methyl-N-(2-sulfamoylethyl)benzamide
CID 71982585
2-[(3-bromo-4-methylbenzoyl)amino]ethyl carbamate
CID 83203375
3-bromo-N-(4-chloro-2-methylbutyl)-4-methylbenzamide
CID 114306190
N-(3-aminobutyl)-3,4-dimethoxybenzamide
CID 63253883
3-bromo-N-[2-(ethylamino)ethyl]-4-methylbenzamide;hydrochloride
CID 119508624
N-(3-aminobutyl)-2,4-dimethylbenzamide
CID 63254051
3-bromo-N-(5-hydroxypentyl)-4-methylbenzamide
CID 107317891

Frequently Asked Questions

What is the IUPAC name of N-(3-aminobutyl)-3-bromo-4-methylbenzamide?
The IUPAC name of N-(3-aminobutyl)-3-bromo-4-methylbenzamide (CID 81476590) is N-(3-aminobutyl)-3-bromo-4-methylbenzamide.
What is the SMILES notation for N-(3-aminobutyl)-3-bromo-4-methylbenzamide?
The canonical SMILES for N-(3-aminobutyl)-3-bromo-4-methylbenzamide is Cc1ccc(C(=O)NCCC(C)N)cc1Br.
What is the InChIKey of N-(3-aminobutyl)-3-bromo-4-methylbenzamide?
The InChIKey is QBBOBGDMKDJGLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O/c1-8-3-4-10(7-11(8)13)12(16)15-6-5-9(2)14/h3-4,7,9H,5-6,14H2,1-2H3,(H,15,16).
What are the key properties of N-(3-aminobutyl)-3-bromo-4-methylbenzamide?
N-(3-aminobutyl)-3-bromo-4-methylbenzamide has a molecular weight of 285.19 g/mol, XLogP of 2.22, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminobutyl)-3-bromo-4-methylbenzamide is sourced from PubChem (CID 81476590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).