N-[(3-amino-2-methylphenyl)methyl]-2-bromo-5-methylbenzamide

C16H17BrN2O — CID 103110132

IUPACN-[(3-amino-2-methylphenyl)methyl]-2-bromo-5-methylbenzamide
SMILESCc1ccc(Br)c(C(=O)NCc2cccc(N)c2C)c1
InChIInChI=1S/C16H17BrN2O/c1-10-6-7-14(17)13(8-10)16(20)19-9-12-4-3-5-15(18)11(12)2/h3-8H,9,18H2,1-2H3,(H,19,20)
InChIKeyDOOAIUGNRZDTGT-UHFFFAOYSA-N
MW333.23 g/mol
LogP3.58
Rot. Bonds3

About N-[(3-amino-2-methylphenyl)methyl]-2-bromo-5-methylbenzamide

N-[(3-amino-2-methylphenyl)methyl]-2-bromo-5-methylbenzamide (PubChem CID 103110132) has the molecular formula C16H17BrN2O and a molecular weight of 333.23 g/mol. Its IUPAC name is N-[(3-amino-2-methylphenyl)methyl]-2-bromo-5-methylbenzamide.

Molecular Properties

Compound NameN-[(3-amino-2-methylphenyl)methyl]-2-bromo-5-methylbenzamide
PubChem CID103110132
Molecular FormulaC16H17BrN2O
Molecular Weight333.23 g/mol
Exact Mass332.05
IUPAC NameN-[(3-amino-2-methylphenyl)methyl]-2-bromo-5-methylbenzamide
SMILESCc1ccc(Br)c(C(=O)NCc2cccc(N)c2C)c1
InChIInChI=1S/C16H17BrN2O/c1-10-6-7-14(17)13(8-10)16(20)19-9-12-4-3-5-15(18)11(12)2/h3-8H,9,18H2,1-2H3,(H,19,20)
InChIKeyDOOAIUGNRZDTGT-UHFFFAOYSA-N
XLogP3.58
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.23
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-5-methyl-N-[(3-methylphenyl)methyl]benzamide
CID 80979004
N-[(3-amino-2-methylphenyl)methyl]-2,3-dichlorobenzamide
CID 103110309
5-amino-2-bromo-N-[(2-ethylphenyl)methyl]benzamide
CID 64682347
2-bromo-N-[(3-bromophenyl)methyl]-5-methylbenzamide
CID 80980229
N-[(3-amino-2-methylphenyl)methyl]-2-chloro-5-hydroxybenzamide
CID 106500148
N-[(3-amino-2-methylphenyl)methyl]-4-chloro-2-hydroxybenzamide
CID 103110241
2-bromo-N-[[3-(chloromethyl)phenyl]methyl]-5-methylbenzamide
CID 114302504
N-[(3-amino-2-methylphenyl)methyl]-5-bromofuran-2-carboxamide
CID 103109774
2-bromo-5-methyl-N-[2-(2-methylpropanoylamino)ethyl]benzamide
CID 80957927
N-[2-(2-aminophenoxy)ethyl]-2-bromo-5-methylbenzamide
CID 81110880
N-[(2-aminophenyl)methyl]-2-chloro-4-methylbenzamide
CID 106860403
2-bromo-N-[[3-(methoxymethyl)phenyl]methyl]-5-methylbenzamide
CID 80973519

Frequently Asked Questions

What is the IUPAC name of N-[(3-amino-2-methylphenyl)methyl]-2-bromo-5-methylbenzamide?
The IUPAC name of N-[(3-amino-2-methylphenyl)methyl]-2-bromo-5-methylbenzamide (CID 103110132) is N-[(3-amino-2-methylphenyl)methyl]-2-bromo-5-methylbenzamide.
What is the SMILES notation for N-[(3-amino-2-methylphenyl)methyl]-2-bromo-5-methylbenzamide?
The canonical SMILES for N-[(3-amino-2-methylphenyl)methyl]-2-bromo-5-methylbenzamide is Cc1ccc(Br)c(C(=O)NCc2cccc(N)c2C)c1.
What is the InChIKey of N-[(3-amino-2-methylphenyl)methyl]-2-bromo-5-methylbenzamide?
The InChIKey is DOOAIUGNRZDTGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN2O/c1-10-6-7-14(17)13(8-10)16(20)19-9-12-4-3-5-15(18)11(12)2/h3-8H,9,18H2,1-2H3,(H,19,20).
What are the key properties of N-[(3-amino-2-methylphenyl)methyl]-2-bromo-5-methylbenzamide?
N-[(3-amino-2-methylphenyl)methyl]-2-bromo-5-methylbenzamide has a molecular weight of 333.23 g/mol, XLogP of 3.58, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-amino-2-methylphenyl)methyl]-2-bromo-5-methylbenzamide is sourced from PubChem (CID 103110132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).