N-[(2-chloro-6-nitrophenyl)methyl]-2,2-dimethylpropan-1-amine

C12H17ClN2O2 — CID 63747503

IUPACN-[(2-chloro-6-nitrophenyl)methyl]-2,2-dimethylpropan-1-amine
SMILESCC(C)(C)CNCc1c(Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H17ClN2O2/c1-12(2,3)8-14-7-9-10(13)5-4-6-11(9)15(16)17/h4-6,14H,7-8H2,1-3H3
InChIKeyNYAGXVOAHIQIQB-UHFFFAOYSA-N
MW256.73 g/mol
LogP3.38
Rot. Bonds4

About N-[(2-chloro-6-nitrophenyl)methyl]-2,2-dimethylpropan-1-amine

N-[(2-chloro-6-nitrophenyl)methyl]-2,2-dimethylpropan-1-amine (PubChem CID 63747503) has the molecular formula C12H17ClN2O2 and a molecular weight of 256.73 g/mol. Its IUPAC name is N-[(2-chloro-6-nitrophenyl)methyl]-2,2-dimethylpropan-1-amine.

Molecular Properties

Compound NameN-[(2-chloro-6-nitrophenyl)methyl]-2,2-dimethylpropan-1-amine
PubChem CID63747503
Molecular FormulaC12H17ClN2O2
Molecular Weight256.73 g/mol
Exact Mass256.10
IUPAC NameN-[(2-chloro-6-nitrophenyl)methyl]-2,2-dimethylpropan-1-amine
SMILESCC(C)(C)CNCc1c(Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H17ClN2O2/c1-12(2,3)8-14-7-9-10(13)5-4-6-11(9)15(16)17/h4-6,14H,7-8H2,1-3H3
InChIKeyNYAGXVOAHIQIQB-UHFFFAOYSA-N
XLogP3.38
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.73
LogP ≤ 53.38
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'}

Analyze N-[(2-chloro-6-nitrophenyl)methyl]-2,2-dimethylpropan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(2-chloro-6-nitrophenyl)methyl]ethanamine
CID 63745777
N-[(2-chloro-6-nitrophenyl)methyl]-N',N'-dimethylethane-1,2-diamine
CID 63746130
N-[(2-chloro-6-nitrophenyl)methyl]-1-(4-methylphenyl)methanamine
CID 63746803
(2-chloro-6-nitrophenyl)methylhydrazine
CID 63746619
N-[(2-chloro-6-nitrophenyl)methyl]-1-(2,2,3,3-tetramethylcyclopropyl)methanamine
CID 79357939
N-[(2-chloro-6-nitrophenyl)methyl]-N',N'-dimethylpropane-1,3-diamine
CID 63746293
N-[(2-chloro-6-nitrophenyl)methyl]-2-phenylpropan-1-amine
CID 104591411
2-[(2-chloro-6-nitrophenyl)methylamino]-N-propan-2-ylacetamide
CID 63745631
1-(2-chloro-6-nitrophenyl)-2-methylpropan-2-amine
CID 65015630
N-[(2,6-dichlorophenyl)methyl]-1-(2-methyl-3-nitrophenyl)methanamine
CID 103114558
N-[(2-chloro-6-nitrophenyl)methyl]-1-cyclobutylmethanamine
CID 63746985
N-[(2-chloro-6-nitrophenyl)methyl]-2-cyclohexylethanamine
CID 63745632

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-6-nitrophenyl)methyl]-2,2-dimethylpropan-1-amine?
The IUPAC name of N-[(2-chloro-6-nitrophenyl)methyl]-2,2-dimethylpropan-1-amine (CID 63747503) is N-[(2-chloro-6-nitrophenyl)methyl]-2,2-dimethylpropan-1-amine.
What is the SMILES notation for N-[(2-chloro-6-nitrophenyl)methyl]-2,2-dimethylpropan-1-amine?
The canonical SMILES for N-[(2-chloro-6-nitrophenyl)methyl]-2,2-dimethylpropan-1-amine is CC(C)(C)CNCc1c(Cl)cccc1[N+](=O)[O-].
What is the InChIKey of N-[(2-chloro-6-nitrophenyl)methyl]-2,2-dimethylpropan-1-amine?
The InChIKey is NYAGXVOAHIQIQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O2/c1-12(2,3)8-14-7-9-10(13)5-4-6-11(9)15(16)17/h4-6,14H,7-8H2,1-3H3.
What are the key properties of N-[(2-chloro-6-nitrophenyl)methyl]-2,2-dimethylpropan-1-amine?
N-[(2-chloro-6-nitrophenyl)methyl]-2,2-dimethylpropan-1-amine has a molecular weight of 256.73 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-6-nitrophenyl)methyl]-2,2-dimethylpropan-1-amine is sourced from PubChem (CID 63747503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).