4-(aminomethyl)-N-[4-(4-nitrophenyl)butyl]benzamide;hydrochloride

C18H22ClN3O3 — CID 119320517

IUPAC4-(aminomethyl)-N-[4-(4-nitrophenyl)butyl]benzamide;hydrochloride
SMILESCl.NCc1ccc(C(=O)NCCCCc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C18H21N3O3.ClH/c19-13-15-4-8-16(9-5-15)18(22)20-12-2-1-3-14-6-10-17(11-7-14)21(23)24;/h4-11H,1-3,12-13,19H2,(H,20,22);1H
InChIKeyQBMYGCGBKYJMBC-UHFFFAOYSA-N
MW363.85 g/mol
LogP3.23
Rot. Bonds8

About 4-(aminomethyl)-N-[4-(4-nitrophenyl)butyl]benzamide;hydrochloride

4-(aminomethyl)-N-[4-(4-nitrophenyl)butyl]benzamide;hydrochloride (PubChem CID 119320517) has the molecular formula C18H22ClN3O3 and a molecular weight of 363.85 g/mol. Its IUPAC name is 4-(aminomethyl)-N-[4-(4-nitrophenyl)butyl]benzamide;hydrochloride.

Molecular Properties

Compound Name4-(aminomethyl)-N-[4-(4-nitrophenyl)butyl]benzamide;hydrochloride
PubChem CID119320517
Molecular FormulaC18H22ClN3O3
Molecular Weight363.85 g/mol
Exact Mass363.13
IUPAC Name4-(aminomethyl)-N-[4-(4-nitrophenyl)butyl]benzamide;hydrochloride
SMILESCl.NCc1ccc(C(=O)NCCCCc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C18H21N3O3.ClH/c19-13-15-4-8-16(9-5-15)18(22)20-12-2-1-3-14-6-10-17(11-7-14)21(23)24;/h4-11H,1-3,12-13,19H2,(H,20,22);1H
InChIKeyQBMYGCGBKYJMBC-UHFFFAOYSA-N
XLogP3.23
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.85
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[3-[[4-(aminomethyl)benzoyl]amino]propyl]-3-nitrobenzamide
CID 82097424
3-amino-N-[4-(4-nitrophenyl)butyl]propanamide;hydrochloride
CID 119320505
2-(4-aminophenyl)-N-[4-(4-nitrophenyl)butyl]acetamide;hydrochloride
CID 119778289
3-amino-N-[4-(4-nitrophenyl)butyl]propanamide
CID 119320506
4-(aminomethyl)-N-(4-nitrophenyl)benzamide
CID 43426870
CID 23358530
CID 23358530
N-(3-chloropropyl)-4-nitrobenzamide
CID 3421653
4-nitro-N-(3-silylpropyl)benzamide
CID 123594916
1-amino-N-[4-(4-nitrophenyl)butyl]cyclopropane-1-carboxamide
CID 119778284
2-(2-aminoethyl)-N-[4-(4-nitrophenyl)butyl]-1,3-thiazole-4-carboxamide;hydrochloride
CID 120631578
4-(aminomethyl)-N-(3-cyanopropyl)benzamide
CID 62667032
sodium 4-[(4-nitrobenzoyl)amino]butanoate
CID 133269640

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-N-[4-(4-nitrophenyl)butyl]benzamide;hydrochloride?
The IUPAC name of 4-(aminomethyl)-N-[4-(4-nitrophenyl)butyl]benzamide;hydrochloride (CID 119320517) is 4-(aminomethyl)-N-[4-(4-nitrophenyl)butyl]benzamide;hydrochloride.
What is the SMILES notation for 4-(aminomethyl)-N-[4-(4-nitrophenyl)butyl]benzamide;hydrochloride?
The canonical SMILES for 4-(aminomethyl)-N-[4-(4-nitrophenyl)butyl]benzamide;hydrochloride is Cl.NCc1ccc(C(=O)NCCCCc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 4-(aminomethyl)-N-[4-(4-nitrophenyl)butyl]benzamide;hydrochloride?
The InChIKey is QBMYGCGBKYJMBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3.ClH/c19-13-15-4-8-16(9-5-15)18(22)20-12-2-1-3-14-6-10-17(11-7-14)21(23)24;/h4-11H,1-3,12-13,19H2,(H,20,22);1H.
What are the key properties of 4-(aminomethyl)-N-[4-(4-nitrophenyl)butyl]benzamide;hydrochloride?
4-(aminomethyl)-N-[4-(4-nitrophenyl)butyl]benzamide;hydrochloride has a molecular weight of 363.85 g/mol, XLogP of 3.23, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-N-[4-(4-nitrophenyl)butyl]benzamide;hydrochloride is sourced from PubChem (CID 119320517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).