N-[[4-(2-aminoethyl)phenyl]methyl]-3-bromo-5-chlorobenzamide

C16H16BrClN2O — CID 107939840

IUPACN-[[4-(2-aminoethyl)phenyl]methyl]-3-bromo-5-chlorobenzamide
SMILESNCCc1ccc(CNC(=O)c2cc(Cl)cc(Br)c2)cc1
InChIInChI=1S/C16H16BrClN2O/c17-14-7-13(8-15(18)9-14)16(21)20-10-12-3-1-11(2-4-12)5-6-19/h1-4,7-9H,5-6,10,19H2,(H,20,21)
InChIKeyXFHFTGDMSOLNGX-UHFFFAOYSA-N
MW367.67 g/mol
LogP3.53
Rot. Bonds5

About N-[[4-(2-aminoethyl)phenyl]methyl]-3-bromo-5-chlorobenzamide

N-[[4-(2-aminoethyl)phenyl]methyl]-3-bromo-5-chlorobenzamide (PubChem CID 107939840) has the molecular formula C16H16BrClN2O and a molecular weight of 367.67 g/mol. Its IUPAC name is N-[[4-(2-aminoethyl)phenyl]methyl]-3-bromo-5-chlorobenzamide.

Molecular Properties

Compound NameN-[[4-(2-aminoethyl)phenyl]methyl]-3-bromo-5-chlorobenzamide
PubChem CID107939840
Molecular FormulaC16H16BrClN2O
Molecular Weight367.67 g/mol
Exact Mass366.01
IUPAC NameN-[[4-(2-aminoethyl)phenyl]methyl]-3-bromo-5-chlorobenzamide
SMILESNCCc1ccc(CNC(=O)c2cc(Cl)cc(Br)c2)cc1
InChIInChI=1S/C16H16BrClN2O/c17-14-7-13(8-15(18)9-14)16(21)20-10-12-3-1-11(2-4-12)5-6-19/h1-4,7-9H,5-6,10,19H2,(H,20,21)
InChIKeyXFHFTGDMSOLNGX-UHFFFAOYSA-N
XLogP3.53
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.67
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-[[4-(2-aminoethyl)phenyl]methyl]-3-bromo-5-methylbenzamide
CID 115999593
N-[[4-(2-aminoethyl)phenyl]methyl]-2,4-dichlorobenzamide
CID 62502829
N-[[4-(2-aminoethyl)phenyl]methyl]-4-chloro-3-methylbenzamide
CID 115736978
3-amino-5-bromo-N-[(4-ethylphenyl)methyl]benzamide
CID 106899126
3-bromo-N-(2-bromoethyl)-5-chlorobenzamide
CID 107941216
3-bromo-N-[2-(4-chlorophenyl)ethyl]-5-fluorobenzamide
CID 55704215
N-[[4-(2-aminoethyl)phenyl]methyl]-2-chlorobenzamide
CID 62502652
3-bromo-N-[(4-ethylphenyl)methyl]-5-methylbenzamide
CID 106899931
3-bromo-5-chloro-N-[(2-methylpyrazol-3-yl)methyl]benzamide
CID 103826536
3-bromo-5-chloro-N-(4-ethylphenyl)benzamide
CID 107951503
3,5-dibromo-N-[(4-nitrophenyl)methyl]benzamide
CID 107980090
2-[[(3-bromo-5-chlorobenzoyl)amino]methyl]pyridine-4-carboxylic acid
CID 107938249

Frequently Asked Questions

What is the IUPAC name of N-[[4-(2-aminoethyl)phenyl]methyl]-3-bromo-5-chlorobenzamide?
The IUPAC name of N-[[4-(2-aminoethyl)phenyl]methyl]-3-bromo-5-chlorobenzamide (CID 107939840) is N-[[4-(2-aminoethyl)phenyl]methyl]-3-bromo-5-chlorobenzamide.
What is the SMILES notation for N-[[4-(2-aminoethyl)phenyl]methyl]-3-bromo-5-chlorobenzamide?
The canonical SMILES for N-[[4-(2-aminoethyl)phenyl]methyl]-3-bromo-5-chlorobenzamide is NCCc1ccc(CNC(=O)c2cc(Cl)cc(Br)c2)cc1.
What is the InChIKey of N-[[4-(2-aminoethyl)phenyl]methyl]-3-bromo-5-chlorobenzamide?
The InChIKey is XFHFTGDMSOLNGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrClN2O/c17-14-7-13(8-15(18)9-14)16(21)20-10-12-3-1-11(2-4-12)5-6-19/h1-4,7-9H,5-6,10,19H2,(H,20,21).
What are the key properties of N-[[4-(2-aminoethyl)phenyl]methyl]-3-bromo-5-chlorobenzamide?
N-[[4-(2-aminoethyl)phenyl]methyl]-3-bromo-5-chlorobenzamide has a molecular weight of 367.67 g/mol, XLogP of 3.53, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2-aminoethyl)phenyl]methyl]-3-bromo-5-chlorobenzamide is sourced from PubChem (CID 107939840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).