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

C13H19ClN2O2 — CID 63983589

IUPACN-[(2-chloro-5-nitrophenyl)methyl]-N,2-dimethylbutan-2-amine
SMILESCCC(C)(C)N(C)Cc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C13H19ClN2O2/c1-5-13(2,3)15(4)9-10-8-11(16(17)18)6-7-12(10)14/h6-8H,5,9H2,1-4H3
InChIKeyWVXJTUWPBRXLKY-UHFFFAOYSA-N
MW270.76 g/mol
LogP3.87
Rot. Bonds5

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

N-[(2-chloro-5-nitrophenyl)methyl]-N,2-dimethylbutan-2-amine (PubChem CID 63983589) has the molecular formula C13H19ClN2O2 and a molecular weight of 270.76 g/mol. Its IUPAC name is N-[(2-chloro-5-nitrophenyl)methyl]-N,2-dimethylbutan-2-amine.

Molecular Properties

Compound NameN-[(2-chloro-5-nitrophenyl)methyl]-N,2-dimethylbutan-2-amine
PubChem CID63983589
Molecular FormulaC13H19ClN2O2
Molecular Weight270.76 g/mol
Exact Mass270.11
IUPAC NameN-[(2-chloro-5-nitrophenyl)methyl]-N,2-dimethylbutan-2-amine
SMILESCCC(C)(C)N(C)Cc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C13H19ClN2O2/c1-5-13(2,3)15(4)9-10-8-11(16(17)18)6-7-12(10)14/h6-8H,5,9H2,1-4H3
InChIKeyWVXJTUWPBRXLKY-UHFFFAOYSA-N
XLogP3.87
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.76
LogP ≤ 53.87
H-Bond Donors ≤ 50
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-5-nitrophenyl)methyl]-N,2-dimethylbutan-2-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-5-nitrophenyl)methyl]-2,2-difluoro-N-methylethanamine
CID 115624782
N-[(2-chloro-5-nitrophenyl)methyl]-2,2,2-trifluoro-N-methylethanamine
CID 60733726
1-N-[(2-chloro-5-nitrophenyl)methyl]-2-N,2-N,2-trimethylpropane-1,2-diamine
CID 43462316
N-[(2-chloro-5-nitrophenyl)methyl]-2-methyl-N-(2-methylpropyl)propan-1-amine
CID 63479530
2-[(2-chloro-5-nitrophenyl)methyl-methylamino]ethanol
CID 60960383
2-(chloromethyl)-N-methyl-N-(2-methylbutan-2-yl)-4-nitroaniline
CID 63967062
N-[(2-chloro-5-nitrophenyl)methyl]-N,2-diethylbutan-1-amine
CID 63479699
3-[(2-chloro-5-nitrophenyl)methyl-ethylamino]propan-1-ol
CID 115666095
2-[(2-chloro-5-nitrophenyl)methyl-methylamino]-N,N-dimethylacetamide
CID 43216548
2-[(2-chloro-5-nitrophenyl)methyl-methylamino]-N,N-diethylacetamide
CID 60704014
1-(2-chloro-5-nitrophenyl)-N-ethoxymethanamine
CID 78993353
N-[(2-chloro-5-nitrophenyl)methyl]-N-ethyl-4-methylaniline
CID 63479547

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-5-nitrophenyl)methyl]-N,2-dimethylbutan-2-amine?
The IUPAC name of N-[(2-chloro-5-nitrophenyl)methyl]-N,2-dimethylbutan-2-amine (CID 63983589) is N-[(2-chloro-5-nitrophenyl)methyl]-N,2-dimethylbutan-2-amine.
What is the SMILES notation for N-[(2-chloro-5-nitrophenyl)methyl]-N,2-dimethylbutan-2-amine?
The canonical SMILES for N-[(2-chloro-5-nitrophenyl)methyl]-N,2-dimethylbutan-2-amine is CCC(C)(C)N(C)Cc1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of N-[(2-chloro-5-nitrophenyl)methyl]-N,2-dimethylbutan-2-amine?
The InChIKey is WVXJTUWPBRXLKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2O2/c1-5-13(2,3)15(4)9-10-8-11(16(17)18)6-7-12(10)14/h6-8H,5,9H2,1-4H3.
What are the key properties of N-[(2-chloro-5-nitrophenyl)methyl]-N,2-dimethylbutan-2-amine?
N-[(2-chloro-5-nitrophenyl)methyl]-N,2-dimethylbutan-2-amine has a molecular weight of 270.76 g/mol, XLogP of 3.87, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-5-nitrophenyl)methyl]-N,2-dimethylbutan-2-amine is sourced from PubChem (CID 63983589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).