4-bromo-N-[3-(2-phenylethylamino)propyl]benzamide

C18H21BrN2O — CID 118607477

IUPAC4-bromo-N-[3-(2-phenylethylamino)propyl]benzamide
SMILESO=C(NCCCNCCc1ccccc1)c1ccc(Br)cc1
InChIInChI=1S/C18H21BrN2O/c19-17-9-7-16(8-10-17)18(22)21-13-4-12-20-14-11-15-5-2-1-3-6-15/h1-3,5-10,20H,4,11-14H2,(H,21,22)
InChIKeyWWWBUFAVSCSZHP-UHFFFAOYSA-N
MW361.28 g/mol
LogP3.40
Rot. Bonds8

About 4-bromo-N-[3-(2-phenylethylamino)propyl]benzamide

4-bromo-N-[3-(2-phenylethylamino)propyl]benzamide (PubChem CID 118607477) has the molecular formula C18H21BrN2O and a molecular weight of 361.28 g/mol. Its IUPAC name is 4-bromo-N-[3-(2-phenylethylamino)propyl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[3-(2-phenylethylamino)propyl]benzamide
PubChem CID118607477
Molecular FormulaC18H21BrN2O
Molecular Weight361.28 g/mol
Exact Mass360.08
IUPAC Name4-bromo-N-[3-(2-phenylethylamino)propyl]benzamide
SMILESO=C(NCCCNCCc1ccccc1)c1ccc(Br)cc1
InChIInChI=1S/C18H21BrN2O/c19-17-9-7-16(8-10-17)18(22)21-13-4-12-20-14-11-15-5-2-1-3-6-15/h1-3,5-10,20H,4,11-14H2,(H,21,22)
InChIKeyWWWBUFAVSCSZHP-UHFFFAOYSA-N
XLogP3.40
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.28
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-tert-butyl-N-[3-(2-phenylethylamino)propyl]benzamide
CID 118607429
1-N,4-N-bis(2-phenylethyl)benzene-1,4-dicarboxamide
CID 984633
benzyl-[3-[(4-bromobenzoyl)amino]propyl]-methylazanium
CID 9049338
4-ethyl-N-(2-phenylethyl)benzamide
CID 11841446
3,5-dibromo-N-(2-phenylethyl)benzamide
CID 107980021
methyl 4-(3-phenylpropylcarbamoyl)benzoate
CID 27646995
4-amino-N-(3-phenylpropyl)benzamide
CID 10658614
4-formyl-N-(2-phenylethyl)benzamide
CID 12773386
4-iodo-N-(2-phenylethyl)benzamide
CID 1348743
N-[2-(3-bromophenyl)ethyl]benzamide
CID 90847047
4-(hydroxyamino)-N-(3-phenylpropyl)benzamide
CID 87991193
4-chloro-N-(4-phenylbutyl)benzamide
CID 2057490

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[3-(2-phenylethylamino)propyl]benzamide?
The IUPAC name of 4-bromo-N-[3-(2-phenylethylamino)propyl]benzamide (CID 118607477) is 4-bromo-N-[3-(2-phenylethylamino)propyl]benzamide.
What is the SMILES notation for 4-bromo-N-[3-(2-phenylethylamino)propyl]benzamide?
The canonical SMILES for 4-bromo-N-[3-(2-phenylethylamino)propyl]benzamide is O=C(NCCCNCCc1ccccc1)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-[3-(2-phenylethylamino)propyl]benzamide?
The InChIKey is WWWBUFAVSCSZHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrN2O/c19-17-9-7-16(8-10-17)18(22)21-13-4-12-20-14-11-15-5-2-1-3-6-15/h1-3,5-10,20H,4,11-14H2,(H,21,22).
What are the key properties of 4-bromo-N-[3-(2-phenylethylamino)propyl]benzamide?
4-bromo-N-[3-(2-phenylethylamino)propyl]benzamide has a molecular weight of 361.28 g/mol, XLogP of 3.40, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[3-(2-phenylethylamino)propyl]benzamide is sourced from PubChem (CID 118607477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).