3-(2-aminoethyl)-N-[[4-(3-bromopropoxy)phenyl]methyl]benzamide

C19H23BrN2O2 — CID 69047071

IUPAC3-(2-aminoethyl)-N-[[4-(3-bromopropoxy)phenyl]methyl]benzamide
SMILESNCCc1cccc(C(=O)NCc2ccc(OCCCBr)cc2)c1
InChIInChI=1S/C19H23BrN2O2/c20-10-2-12-24-18-7-5-16(6-8-18)14-22-19(23)17-4-1-3-15(13-17)9-11-21/h1,3-8,13H,2,9-12,14,21H2,(H,22,23)
InChIKeyMQJMEQAKDOFPFE-UHFFFAOYSA-N
MW391.31 g/mol
LogP3.28
Rot. Bonds9

About 3-(2-aminoethyl)-N-[[4-(3-bromopropoxy)phenyl]methyl]benzamide

3-(2-aminoethyl)-N-[[4-(3-bromopropoxy)phenyl]methyl]benzamide (PubChem CID 69047071) has the molecular formula C19H23BrN2O2 and a molecular weight of 391.31 g/mol. Its IUPAC name is 3-(2-aminoethyl)-N-[[4-(3-bromopropoxy)phenyl]methyl]benzamide.

Molecular Properties

Compound Name3-(2-aminoethyl)-N-[[4-(3-bromopropoxy)phenyl]methyl]benzamide
PubChem CID69047071
Molecular FormulaC19H23BrN2O2
Molecular Weight391.31 g/mol
Exact Mass390.09
IUPAC Name3-(2-aminoethyl)-N-[[4-(3-bromopropoxy)phenyl]methyl]benzamide
SMILESNCCc1cccc(C(=O)NCc2ccc(OCCCBr)cc2)c1
InChIInChI=1S/C19H23BrN2O2/c20-10-2-12-24-18-7-5-16(6-8-18)14-22-19(23)17-4-1-3-15(13-17)9-11-21/h1,3-8,13H,2,9-12,14,21H2,(H,22,23)
InChIKeyMQJMEQAKDOFPFE-UHFFFAOYSA-N
XLogP3.28
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.31
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2-aminoethyl)-N-benzylbenzamide
CID 62591363
3-(2-aminoethyl)-N-(pyridin-4-ylmethyl)benzamide
CID 62594019
3-carbamimidoyl-N-[[4-[4-[4-[[(3-carbamimidoylbenzoyl)amino]methyl]phenoxy]butoxy]phenyl]methyl]benzamide;3-carbamimidoyl-N-[[4-[5-[4-[[(3-carbamimidoylbenzoyl)amino]methyl]phenoxy]pentoxy]phenyl]methyl]benzamide
CID 157266807
4-[4-[[[3-(methylcarbamoyl)benzoyl]amino]methyl]phenoxy]butanoic acid
CID 120527440
N-[(4-aminophenyl)methyl]-3-propoxybenzamide
CID 62921372
N-[[4-(3-imidazol-1-ylpropoxy)phenyl]methyl]-3-[2-(methylamino)ethyl]benzamide
CID 145495218
3-(2-aminoethyl)-N-(2-ethoxyethyl)benzamide
CID 55090903
3-[2-(methylamino)ethyl]-N-[[4-[3-(4-propan-2-ylpiperazin-1-yl)propoxy]phenyl]methyl]benzamide
CID 145495124
3-[[(4-butoxybenzoyl)amino]methyl]-N,N-dimethylbenzamide
CID 46415615
3-(2-aminoethyl)-N-(cyclobutylmethyl)benzamide
CID 62592961
N-[[3-[2-(4-phenoxyphenoxy)ethoxy]phenyl]methyl]benzamide
CID 173183648
3-nitro-N-[(4-propoxyphenyl)methyl]benzamide
CID 71822488

Frequently Asked Questions

What is the IUPAC name of 3-(2-aminoethyl)-N-[[4-(3-bromopropoxy)phenyl]methyl]benzamide?
The IUPAC name of 3-(2-aminoethyl)-N-[[4-(3-bromopropoxy)phenyl]methyl]benzamide (CID 69047071) is 3-(2-aminoethyl)-N-[[4-(3-bromopropoxy)phenyl]methyl]benzamide.
What is the SMILES notation for 3-(2-aminoethyl)-N-[[4-(3-bromopropoxy)phenyl]methyl]benzamide?
The canonical SMILES for 3-(2-aminoethyl)-N-[[4-(3-bromopropoxy)phenyl]methyl]benzamide is NCCc1cccc(C(=O)NCc2ccc(OCCCBr)cc2)c1.
What is the InChIKey of 3-(2-aminoethyl)-N-[[4-(3-bromopropoxy)phenyl]methyl]benzamide?
The InChIKey is MQJMEQAKDOFPFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23BrN2O2/c20-10-2-12-24-18-7-5-16(6-8-18)14-22-19(23)17-4-1-3-15(13-17)9-11-21/h1,3-8,13H,2,9-12,14,21H2,(H,22,23).
What are the key properties of 3-(2-aminoethyl)-N-[[4-(3-bromopropoxy)phenyl]methyl]benzamide?
3-(2-aminoethyl)-N-[[4-(3-bromopropoxy)phenyl]methyl]benzamide has a molecular weight of 391.31 g/mol, XLogP of 3.28, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminoethyl)-N-[[4-(3-bromopropoxy)phenyl]methyl]benzamide is sourced from PubChem (CID 69047071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).