N-[(5-chloro-2-nitrophenyl)methyl]-2,2-dimethylcyclohexan-1-amine

C15H21ClN2O2 — CID 79871366

IUPACN-[(5-chloro-2-nitrophenyl)methyl]-2,2-dimethylcyclohexan-1-amine
SMILESCC1(C)CCCCC1NCc1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H21ClN2O2/c1-15(2)8-4-3-5-14(15)17-10-11-9-12(16)6-7-13(11)18(19)20/h6-7,9,14,17H,3-5,8,10H2,1-2H3
InChIKeyUXDQZNYNAPXBAW-UHFFFAOYSA-N
MW296.80 g/mol
LogP4.31
Rot. Bonds4

About N-[(5-chloro-2-nitrophenyl)methyl]-2,2-dimethylcyclohexan-1-amine

N-[(5-chloro-2-nitrophenyl)methyl]-2,2-dimethylcyclohexan-1-amine (PubChem CID 79871366) has the molecular formula C15H21ClN2O2 and a molecular weight of 296.80 g/mol. Its IUPAC name is N-[(5-chloro-2-nitrophenyl)methyl]-2,2-dimethylcyclohexan-1-amine.

Molecular Properties

Compound NameN-[(5-chloro-2-nitrophenyl)methyl]-2,2-dimethylcyclohexan-1-amine
PubChem CID79871366
Molecular FormulaC15H21ClN2O2
Molecular Weight296.80 g/mol
Exact Mass296.13
IUPAC NameN-[(5-chloro-2-nitrophenyl)methyl]-2,2-dimethylcyclohexan-1-amine
SMILESCC1(C)CCCCC1NCc1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H21ClN2O2/c1-15(2)8-4-3-5-14(15)17-10-11-9-12(16)6-7-13(11)18(19)20/h6-7,9,14,17H,3-5,8,10H2,1-2H3
InChIKeyUXDQZNYNAPXBAW-UHFFFAOYSA-N
XLogP4.31
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.80
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[(5-chloro-2-nitrophenyl)methyl]-2,2-dimethylcyclopropan-1-amine
CID 78998674
1-(5-chloro-2-nitrophenyl)-N-[(1-methylcyclobutyl)methyl]methanamine
CID 103735815
N-[(4-chloro-2-nitrophenyl)methyl]-2,2-dimethylcyclopropan-1-amine
CID 62100451
N-[(4-methoxy-3-nitrophenyl)methyl]-2,2-dimethylcyclohexan-1-amine
CID 79870600
N-[(5-chloro-2-nitrophenyl)methyl]-2-cyclopentylethanamine
CID 78998881
[1-[(5-chloro-2-nitrophenyl)methylamino]-4-methylcyclohexyl]methanol
CID 79556482
2,2-dimethyl-N-[(4-nitrophenyl)methyl]cyclopentan-1-amine
CID 79831906
N-[(5-chloro-2-nitrophenyl)methyl]oxan-3-amine
CID 78998853
3-[[(2,2-dimethylcyclohexyl)amino]methyl]-4-fluorobenzoic acid
CID 107453074
3-chloro-N-(2,2-dimethylcyclohexyl)-4-nitrobenzamide
CID 82778025
N-[(2-chloro-4-methylphenyl)methyl]-2,2-dimethylcyclohexan-1-amine
CID 106862872
N-[(2,4-difluorophenyl)methyl]-2,2-dimethylcyclohexan-1-amine
CID 79835366

Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-2-nitrophenyl)methyl]-2,2-dimethylcyclohexan-1-amine?
The IUPAC name of N-[(5-chloro-2-nitrophenyl)methyl]-2,2-dimethylcyclohexan-1-amine (CID 79871366) is N-[(5-chloro-2-nitrophenyl)methyl]-2,2-dimethylcyclohexan-1-amine.
What is the SMILES notation for N-[(5-chloro-2-nitrophenyl)methyl]-2,2-dimethylcyclohexan-1-amine?
The canonical SMILES for N-[(5-chloro-2-nitrophenyl)methyl]-2,2-dimethylcyclohexan-1-amine is CC1(C)CCCCC1NCc1cc(Cl)ccc1[N+](=O)[O-].
What is the InChIKey of N-[(5-chloro-2-nitrophenyl)methyl]-2,2-dimethylcyclohexan-1-amine?
The InChIKey is UXDQZNYNAPXBAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2O2/c1-15(2)8-4-3-5-14(15)17-10-11-9-12(16)6-7-13(11)18(19)20/h6-7,9,14,17H,3-5,8,10H2,1-2H3.
What are the key properties of N-[(5-chloro-2-nitrophenyl)methyl]-2,2-dimethylcyclohexan-1-amine?
N-[(5-chloro-2-nitrophenyl)methyl]-2,2-dimethylcyclohexan-1-amine has a molecular weight of 296.80 g/mol, XLogP of 4.31, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-2-nitrophenyl)methyl]-2,2-dimethylcyclohexan-1-amine is sourced from PubChem (CID 79871366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).