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

C17H19BrN2O — CID 115999593

IUPACN-[[4-(2-aminoethyl)phenyl]methyl]-3-bromo-5-methylbenzamide
SMILESCc1cc(Br)cc(C(=O)NCc2ccc(CCN)cc2)c1
InChIInChI=1S/C17H19BrN2O/c1-12-8-15(10-16(18)9-12)17(21)20-11-14-4-2-13(3-5-14)6-7-19/h2-5,8-10H,6-7,11,19H2,1H3,(H,20,21)
InChIKeyBJEOOFDSBPXZFI-UHFFFAOYSA-N
MW347.26 g/mol
LogP3.19
Rot. Bonds5

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

N-[[4-(2-aminoethyl)phenyl]methyl]-3-bromo-5-methylbenzamide (PubChem CID 115999593) has the molecular formula C17H19BrN2O and a molecular weight of 347.26 g/mol. Its IUPAC name is N-[[4-(2-aminoethyl)phenyl]methyl]-3-bromo-5-methylbenzamide.

Molecular Properties

Compound NameN-[[4-(2-aminoethyl)phenyl]methyl]-3-bromo-5-methylbenzamide
PubChem CID115999593
Molecular FormulaC17H19BrN2O
Molecular Weight347.26 g/mol
Exact Mass346.07
IUPAC NameN-[[4-(2-aminoethyl)phenyl]methyl]-3-bromo-5-methylbenzamide
SMILESCc1cc(Br)cc(C(=O)NCc2ccc(CCN)cc2)c1
InChIInChI=1S/C17H19BrN2O/c1-12-8-15(10-16(18)9-12)17(21)20-11-14-4-2-13(3-5-14)6-7-19/h2-5,8-10H,6-7,11,19H2,1H3,(H,20,21)
InChIKeyBJEOOFDSBPXZFI-UHFFFAOYSA-N
XLogP3.19
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.26
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-bromo-N-[(4-ethylphenyl)methyl]-5-methylbenzamide
CID 106899931
N-[[4-(2-aminoethyl)phenyl]methyl]-3-bromo-5-chlorobenzamide
CID 107939840
N-[(4-bromophenyl)methyl]-3,5-dimethylbenzamide
CID 61400488
3-bromo-5-methyl-N-(pyridin-3-ylmethyl)benzamide
CID 104851859
3-bromo-N-[2-(4-methoxyphenyl)ethyl]-5-methylbenzamide
CID 104851757
3-amino-5-bromo-N-[(4-ethylphenyl)methyl]benzamide
CID 106899126
N-[[4-(2-aminoethyl)phenyl]methyl]-4-chloro-3-methylbenzamide
CID 115736978
3-bromo-N-[(3-cyanophenyl)methyl]-5-methylbenzamide
CID 104851511
3-methyl-5-(oxomethyl)-N-[(4-propylphenyl)methyl]benzamide;yttrium
CID 152815299
3-bromo-5-methyl-N-(2-oxopropyl)benzamide
CID 104851607
3-bromo-N-[(3-bromothiophen-2-yl)methyl]-5-methylbenzamide
CID 113460610
N-(3-amino-3-oxopropyl)-3-bromo-5-methylbenzamide
CID 104851935

Frequently Asked Questions

What is the IUPAC name of N-[[4-(2-aminoethyl)phenyl]methyl]-3-bromo-5-methylbenzamide?
The IUPAC name of N-[[4-(2-aminoethyl)phenyl]methyl]-3-bromo-5-methylbenzamide (CID 115999593) is N-[[4-(2-aminoethyl)phenyl]methyl]-3-bromo-5-methylbenzamide.
What is the SMILES notation for N-[[4-(2-aminoethyl)phenyl]methyl]-3-bromo-5-methylbenzamide?
The canonical SMILES for N-[[4-(2-aminoethyl)phenyl]methyl]-3-bromo-5-methylbenzamide is Cc1cc(Br)cc(C(=O)NCc2ccc(CCN)cc2)c1.
What is the InChIKey of N-[[4-(2-aminoethyl)phenyl]methyl]-3-bromo-5-methylbenzamide?
The InChIKey is BJEOOFDSBPXZFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrN2O/c1-12-8-15(10-16(18)9-12)17(21)20-11-14-4-2-13(3-5-14)6-7-19/h2-5,8-10H,6-7,11,19H2,1H3,(H,20,21).
What are the key properties of N-[[4-(2-aminoethyl)phenyl]methyl]-3-bromo-5-methylbenzamide?
N-[[4-(2-aminoethyl)phenyl]methyl]-3-bromo-5-methylbenzamide has a molecular weight of 347.26 g/mol, XLogP of 3.19, 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-methylbenzamide is sourced from PubChem (CID 115999593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).