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

C15H23ClN2O2 — CID 63479699

IUPACN-[(2-chloro-5-nitrophenyl)methyl]-N,2-diethylbutan-1-amine
SMILESCCC(CC)CN(CC)Cc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C15H23ClN2O2/c1-4-12(5-2)10-17(6-3)11-13-9-14(18(19)20)7-8-15(13)16/h7-9,12H,4-6,10-11H2,1-3H3
InChIKeyGPKIEROWSIYYPX-UHFFFAOYSA-N
MW298.81 g/mol
LogP4.51
Rot. Bonds8

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

N-[(2-chloro-5-nitrophenyl)methyl]-N,2-diethylbutan-1-amine (PubChem CID 63479699) has the molecular formula C15H23ClN2O2 and a molecular weight of 298.81 g/mol. Its IUPAC name is N-[(2-chloro-5-nitrophenyl)methyl]-N,2-diethylbutan-1-amine.

Molecular Properties

Compound NameN-[(2-chloro-5-nitrophenyl)methyl]-N,2-diethylbutan-1-amine
PubChem CID63479699
Molecular FormulaC15H23ClN2O2
Molecular Weight298.81 g/mol
Exact Mass298.14
IUPAC NameN-[(2-chloro-5-nitrophenyl)methyl]-N,2-diethylbutan-1-amine
SMILESCCC(CC)CN(CC)Cc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C15H23ClN2O2/c1-4-12(5-2)10-17(6-3)11-13-9-14(18(19)20)7-8-15(13)16/h7-9,12H,4-6,10-11H2,1-3H3
InChIKeyGPKIEROWSIYYPX-UHFFFAOYSA-N
XLogP4.51
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.81
LogP ≤ 54.51
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-diethylbutan-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-5-nitrophenyl)methyl]-2-methyl-N-(2-methylpropyl)propan-1-amine
CID 63479530
3-[(2-chloro-5-nitrophenyl)methyl-ethylamino]propan-1-ol
CID 115666095
N-[(2-chloro-5-nitrophenyl)methyl]-2,2-difluoro-N-methylethanamine
CID 115624782
N-[(2-chloro-5-nitrophenyl)methyl]-N,2-dimethylbutan-2-amine
CID 63983589
2-[[ethyl(2-methylbutyl)amino]methyl]-N-methyl-4-nitroaniline
CID 79481333
2-[(2-chloro-4-nitrophenyl)methyl-ethylamino]ethanol
CID 62021414
N-[(2-chloro-5-nitrophenyl)methyl]-N-ethyl-4-methylaniline
CID 63479547
N-[(2-chloro-5-nitrophenyl)methyl]-N-ethylcyclopentanamine
CID 43541101
2-[(2-chloro-5-nitrophenyl)methyl-methylamino]ethanol
CID 60960383
2-amino-N-[(2-chloro-5-nitrophenyl)methyl]-N,3-dimethylpentanamide
CID 119696303
2-[(2-chloro-5-nitrophenyl)methyl-methylamino]-N,N-diethylacetamide
CID 60704014
1-(2-chloro-5-nitrophenyl)-N-ethoxymethanamine
CID 78993353

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-5-nitrophenyl)methyl]-N,2-diethylbutan-1-amine?
The IUPAC name of N-[(2-chloro-5-nitrophenyl)methyl]-N,2-diethylbutan-1-amine (CID 63479699) is N-[(2-chloro-5-nitrophenyl)methyl]-N,2-diethylbutan-1-amine.
What is the SMILES notation for N-[(2-chloro-5-nitrophenyl)methyl]-N,2-diethylbutan-1-amine?
The canonical SMILES for N-[(2-chloro-5-nitrophenyl)methyl]-N,2-diethylbutan-1-amine is CCC(CC)CN(CC)Cc1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of N-[(2-chloro-5-nitrophenyl)methyl]-N,2-diethylbutan-1-amine?
The InChIKey is GPKIEROWSIYYPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23ClN2O2/c1-4-12(5-2)10-17(6-3)11-13-9-14(18(19)20)7-8-15(13)16/h7-9,12H,4-6,10-11H2,1-3H3.
What are the key properties of N-[(2-chloro-5-nitrophenyl)methyl]-N,2-diethylbutan-1-amine?
N-[(2-chloro-5-nitrophenyl)methyl]-N,2-diethylbutan-1-amine has a molecular weight of 298.81 g/mol, XLogP of 4.51, 8 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-diethylbutan-1-amine is sourced from PubChem (CID 63479699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).