N-[(4-aminophenyl)methyl]-3-bromo-N-cyclopropylbenzamide

C17H17BrN2O — CID 43460527

IUPACN-[(4-aminophenyl)methyl]-3-bromo-N-cyclopropylbenzamide
SMILESNc1ccc(CN(C(=O)c2cccc(Br)c2)C2CC2)cc1
InChIInChI=1S/C17H17BrN2O/c18-14-3-1-2-13(10-14)17(21)20(16-8-9-16)11-12-4-6-15(19)7-5-12/h1-7,10,16H,8-9,11,19H2
InChIKeyMHLQQYIFHJXBCR-UHFFFAOYSA-N
MW345.24 g/mol
LogP3.84
Rot. Bonds4

About N-[(4-aminophenyl)methyl]-3-bromo-N-cyclopropylbenzamide

N-[(4-aminophenyl)methyl]-3-bromo-N-cyclopropylbenzamide (PubChem CID 43460527) has the molecular formula C17H17BrN2O and a molecular weight of 345.24 g/mol. Its IUPAC name is N-[(4-aminophenyl)methyl]-3-bromo-N-cyclopropylbenzamide.

Molecular Properties

Compound NameN-[(4-aminophenyl)methyl]-3-bromo-N-cyclopropylbenzamide
PubChem CID43460527
Molecular FormulaC17H17BrN2O
Molecular Weight345.24 g/mol
Exact Mass344.05
IUPAC NameN-[(4-aminophenyl)methyl]-3-bromo-N-cyclopropylbenzamide
SMILESNc1ccc(CN(C(=O)c2cccc(Br)c2)C2CC2)cc1
InChIInChI=1S/C17H17BrN2O/c18-14-3-1-2-13(10-14)17(21)20(16-8-9-16)11-12-4-6-15(19)7-5-12/h1-7,10,16H,8-9,11,19H2
InChIKeyMHLQQYIFHJXBCR-UHFFFAOYSA-N
XLogP3.84
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.24
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-[(4-aminophenyl)methyl]-N-cyclopropyl-3-fluorobenzamide
CID 43460553
N-[(4-aminophenyl)methyl]-3-bromo-N-methylbenzamide
CID 43458071
3-amino-N-benzyl-N-cyclopropylbenzamide
CID 43574369
3-bromo-N-cyclopropyl-N-ethylbenzamide
CID 43243353
3-bromo-N-cyclopropyl-N-(1H-indol-6-ylmethyl)benzamide
CID 39313919
3-bromo-N-cyclopropyl-N-(thiophen-2-ylmethyl)benzamide
CID 51889465
3-bromo-N-(2-chloroethyl)-N-cyclopropylbenzamide
CID 63394655
N-[(3-bromophenyl)methyl]-N-cyclopropyl-3,4-dimethoxybenzamide
CID 55583180
N-[(4-carbamoylphenyl)methyl]-N-cyclopropyl-3-(trifluoromethyl)benzamide
CID 38363519
4-amino-N-[(2-bromophenyl)methyl]-N-cyclopropylbenzamide
CID 60938975
N-[(3-bromophenyl)methyl]-N-cyclopropyl-1H-pyrazole-4-carboxamide
CID 122131882
N-[(3-bromophenyl)methyl]-N-cyclopropyl-4-methylsulfinylbenzamide
CID 55594001

Frequently Asked Questions

What is the IUPAC name of N-[(4-aminophenyl)methyl]-3-bromo-N-cyclopropylbenzamide?
The IUPAC name of N-[(4-aminophenyl)methyl]-3-bromo-N-cyclopropylbenzamide (CID 43460527) is N-[(4-aminophenyl)methyl]-3-bromo-N-cyclopropylbenzamide.
What is the SMILES notation for N-[(4-aminophenyl)methyl]-3-bromo-N-cyclopropylbenzamide?
The canonical SMILES for N-[(4-aminophenyl)methyl]-3-bromo-N-cyclopropylbenzamide is Nc1ccc(CN(C(=O)c2cccc(Br)c2)C2CC2)cc1.
What is the InChIKey of N-[(4-aminophenyl)methyl]-3-bromo-N-cyclopropylbenzamide?
The InChIKey is MHLQQYIFHJXBCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN2O/c18-14-3-1-2-13(10-14)17(21)20(16-8-9-16)11-12-4-6-15(19)7-5-12/h1-7,10,16H,8-9,11,19H2.
What are the key properties of N-[(4-aminophenyl)methyl]-3-bromo-N-cyclopropylbenzamide?
N-[(4-aminophenyl)methyl]-3-bromo-N-cyclopropylbenzamide has a molecular weight of 345.24 g/mol, XLogP of 3.84, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-aminophenyl)methyl]-3-bromo-N-cyclopropylbenzamide is sourced from PubChem (CID 43460527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).