N-[(1-aminocyclohexyl)methyl]-4-methyl-3-nitrobenzamide;hydrochloride

C15H22ClN3O3 — CID 119404442

IUPACN-[(1-aminocyclohexyl)methyl]-4-methyl-3-nitrobenzamide;hydrochloride
SMILESCc1ccc(C(=O)NCC2(N)CCCCC2)cc1[N+](=O)[O-].Cl
InChIInChI=1S/C15H21N3O3.ClH/c1-11-5-6-12(9-13(11)18(20)21)14(19)17-10-15(16)7-3-2-4-8-15;/h5-6,9H,2-4,7-8,10,16H2,1H3,(H,17,19);1H
InChIKeyFXFCIULRRTWOTM-UHFFFAOYSA-N
MW327.81 g/mol
LogP2.72
Rot. Bonds4

About N-[(1-aminocyclohexyl)methyl]-4-methyl-3-nitrobenzamide;hydrochloride

N-[(1-aminocyclohexyl)methyl]-4-methyl-3-nitrobenzamide;hydrochloride (PubChem CID 119404442) has the molecular formula C15H22ClN3O3 and a molecular weight of 327.81 g/mol. Its IUPAC name is N-[(1-aminocyclohexyl)methyl]-4-methyl-3-nitrobenzamide;hydrochloride.

Molecular Properties

Compound NameN-[(1-aminocyclohexyl)methyl]-4-methyl-3-nitrobenzamide;hydrochloride
PubChem CID119404442
Molecular FormulaC15H22ClN3O3
Molecular Weight327.81 g/mol
Exact Mass327.13
IUPAC NameN-[(1-aminocyclohexyl)methyl]-4-methyl-3-nitrobenzamide;hydrochloride
SMILESCc1ccc(C(=O)NCC2(N)CCCCC2)cc1[N+](=O)[O-].Cl
InChIInChI=1S/C15H21N3O3.ClH/c1-11-5-6-12(9-13(11)18(20)21)14(19)17-10-15(16)7-3-2-4-8-15;/h5-6,9H,2-4,7-8,10,16H2,1H3,(H,17,19);1H
InChIKeyFXFCIULRRTWOTM-UHFFFAOYSA-N
XLogP2.72
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.81
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(1-aminocyclohexyl)methyl]-4-nitrobenzamide;hydrochloride
CID 119404019
N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]-4-methyl-3-nitrobenzamide
CID 114751351
4-methyl-3-nitro-N-propylbenzamide
CID 2057629
N-[(3-methoxythiolan-3-yl)methyl]-4-methyl-3-nitrobenzamide
CID 90584286
4-methyl-3-nitro-N-(2,2,2-trifluoroethyl)benzamide
CID 18105512
N-[[1-(dimethylamino)cycloheptyl]methyl]-3-methyl-4-nitrobenzamide
CID 16960831
N-[(1-aminocycloheptyl)methyl]-4-methyl-3-nitrobenzenesulfonamide
CID 119998649
N-(2-acetamidoethyl)-4-methyl-3-nitrobenzamide
CID 30595645
N-[(1-aminocyclohexyl)methyl]-5-chloro-2-nitrobenzamide
CID 119404114
3-hydroxy-N-[(1-methylcyclohexyl)methyl]-4-nitrobenzamide
CID 103756097
N-(2-cyclohexyl-2-hydroxyethyl)-4-methyl-3-nitrobenzamide
CID 90498788
N-[2-(dimethylamino)ethyl]-4-methyl-3-nitrobenzamide
CID 878179

Frequently Asked Questions

What is the IUPAC name of N-[(1-aminocyclohexyl)methyl]-4-methyl-3-nitrobenzamide;hydrochloride?
The IUPAC name of N-[(1-aminocyclohexyl)methyl]-4-methyl-3-nitrobenzamide;hydrochloride (CID 119404442) is N-[(1-aminocyclohexyl)methyl]-4-methyl-3-nitrobenzamide;hydrochloride.
What is the SMILES notation for N-[(1-aminocyclohexyl)methyl]-4-methyl-3-nitrobenzamide;hydrochloride?
The canonical SMILES for N-[(1-aminocyclohexyl)methyl]-4-methyl-3-nitrobenzamide;hydrochloride is Cc1ccc(C(=O)NCC2(N)CCCCC2)cc1[N+](=O)[O-].Cl.
What is the InChIKey of N-[(1-aminocyclohexyl)methyl]-4-methyl-3-nitrobenzamide;hydrochloride?
The InChIKey is FXFCIULRRTWOTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3.ClH/c1-11-5-6-12(9-13(11)18(20)21)14(19)17-10-15(16)7-3-2-4-8-15;/h5-6,9H,2-4,7-8,10,16H2,1H3,(H,17,19);1H.
What are the key properties of N-[(1-aminocyclohexyl)methyl]-4-methyl-3-nitrobenzamide;hydrochloride?
N-[(1-aminocyclohexyl)methyl]-4-methyl-3-nitrobenzamide;hydrochloride has a molecular weight of 327.81 g/mol, XLogP of 2.72, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-aminocyclohexyl)methyl]-4-methyl-3-nitrobenzamide;hydrochloride is sourced from PubChem (CID 119404442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).