N-[(1-aminocyclohexyl)methyl]-5-chloro-2-nitrobenzamide

C14H18ClN3O3 — CID 119404114

IUPACN-[(1-aminocyclohexyl)methyl]-5-chloro-2-nitrobenzamide
SMILESNC1(CNC(=O)c2cc(Cl)ccc2[N+](=O)[O-])CCCCC1
InChIInChI=1S/C14H18ClN3O3/c15-10-4-5-12(18(20)21)11(8-10)13(19)17-9-14(16)6-2-1-3-7-14/h4-5,8H,1-3,6-7,9,16H2,(H,17,19)
InChIKeyYIAXLAKPLQILEI-UHFFFAOYSA-N
MW311.77 g/mol
LogP2.64
Rot. Bonds4

About N-[(1-aminocyclohexyl)methyl]-5-chloro-2-nitrobenzamide

N-[(1-aminocyclohexyl)methyl]-5-chloro-2-nitrobenzamide (PubChem CID 119404114) has the molecular formula C14H18ClN3O3 and a molecular weight of 311.77 g/mol. Its IUPAC name is N-[(1-aminocyclohexyl)methyl]-5-chloro-2-nitrobenzamide.

Molecular Properties

Compound NameN-[(1-aminocyclohexyl)methyl]-5-chloro-2-nitrobenzamide
PubChem CID119404114
Molecular FormulaC14H18ClN3O3
Molecular Weight311.77 g/mol
Exact Mass311.10
IUPAC NameN-[(1-aminocyclohexyl)methyl]-5-chloro-2-nitrobenzamide
SMILESNC1(CNC(=O)c2cc(Cl)ccc2[N+](=O)[O-])CCCCC1
InChIInChI=1S/C14H18ClN3O3/c15-10-4-5-12(18(20)21)11(8-10)13(19)17-9-14(16)6-2-1-3-7-14/h4-5,8H,1-3,6-7,9,16H2,(H,17,19)
InChIKeyYIAXLAKPLQILEI-UHFFFAOYSA-N
XLogP2.64
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.77
LogP ≤ 52.64
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

5-chloro-N-[(1-methylcyclohexyl)methyl]-2-nitrobenzamide
CID 103753259
5-chloro-N-[[1-(2-methoxyethyl)cyclopropyl]methyl]-2-nitrobenzamide
CID 103804720
4-chloro-N-[(1-hydroxycyclohexyl)methyl]-2-nitrobenzamide
CID 64868492
5-chloro-N-(1-methylcyclohexyl)-2-nitrobenzamide
CID 61216845
5-chloro-N-[[1-(4-fluorophenyl)cyclopropyl]methyl]-2-nitrobenzamide
CID 42266014
5-chloro-N-ethyl-2-nitrobenzamide
CID 3463536
5-chloro-N-(2-hydroxy-2-methylpropyl)-2-nitrobenzamide
CID 65107531
4-chloro-N-[[1-(2-chloroethyl)cyclopropyl]methyl]-2-nitrobenzamide
CID 114758174
N-[(1-aminocyclohexyl)methyl]-4-methyl-3-nitrobenzamide;hydrochloride
CID 119404442
5-chloro-N-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)-2-nitrobenzamide
CID 18583919
5-chloro-N-[2-(methylamino)ethyl]-2-nitrobenzamide
CID 55101050
N-[[1-(chloromethyl)cyclopentyl]methyl]-5-fluoro-2-nitrobenzamide
CID 115364005

Frequently Asked Questions

What is the IUPAC name of N-[(1-aminocyclohexyl)methyl]-5-chloro-2-nitrobenzamide?
The IUPAC name of N-[(1-aminocyclohexyl)methyl]-5-chloro-2-nitrobenzamide (CID 119404114) is N-[(1-aminocyclohexyl)methyl]-5-chloro-2-nitrobenzamide.
What is the SMILES notation for N-[(1-aminocyclohexyl)methyl]-5-chloro-2-nitrobenzamide?
The canonical SMILES for N-[(1-aminocyclohexyl)methyl]-5-chloro-2-nitrobenzamide is NC1(CNC(=O)c2cc(Cl)ccc2[N+](=O)[O-])CCCCC1.
What is the InChIKey of N-[(1-aminocyclohexyl)methyl]-5-chloro-2-nitrobenzamide?
The InChIKey is YIAXLAKPLQILEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3O3/c15-10-4-5-12(18(20)21)11(8-10)13(19)17-9-14(16)6-2-1-3-7-14/h4-5,8H,1-3,6-7,9,16H2,(H,17,19).
What are the key properties of N-[(1-aminocyclohexyl)methyl]-5-chloro-2-nitrobenzamide?
N-[(1-aminocyclohexyl)methyl]-5-chloro-2-nitrobenzamide has a molecular weight of 311.77 g/mol, XLogP of 2.64, 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]-5-chloro-2-nitrobenzamide is sourced from PubChem (CID 119404114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).