1-N-(3-chloro-2-nitrophenyl)-2-ethylbutane-1,2-diamine

C12H18ClN3O2 — CID 113459378

IUPAC1-N-(3-chloro-2-nitrophenyl)-2-ethylbutane-1,2-diamine
SMILESCCC(N)(CC)CNc1cccc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C12H18ClN3O2/c1-3-12(14,4-2)8-15-10-7-5-6-9(13)11(10)16(17)18/h5-7,15H,3-4,8,14H2,1-2H3
InChIKeyUHTLMXFPWHTZEI-UHFFFAOYSA-N
MW271.75 g/mol
LogP3.18
Rot. Bonds6

About 1-N-(3-chloro-2-nitrophenyl)-2-ethylbutane-1,2-diamine

1-N-(3-chloro-2-nitrophenyl)-2-ethylbutane-1,2-diamine (PubChem CID 113459378) has the molecular formula C12H18ClN3O2 and a molecular weight of 271.75 g/mol. Its IUPAC name is 1-N-(3-chloro-2-nitrophenyl)-2-ethylbutane-1,2-diamine.

Molecular Properties

Compound Name1-N-(3-chloro-2-nitrophenyl)-2-ethylbutane-1,2-diamine
PubChem CID113459378
Molecular FormulaC12H18ClN3O2
Molecular Weight271.75 g/mol
Exact Mass271.11
IUPAC Name1-N-(3-chloro-2-nitrophenyl)-2-ethylbutane-1,2-diamine
SMILESCCC(N)(CC)CNc1cccc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C12H18ClN3O2/c1-3-12(14,4-2)8-15-10-7-5-6-9(13)11(10)16(17)18/h5-7,15H,3-4,8,14H2,1-2H3
InChIKeyUHTLMXFPWHTZEI-UHFFFAOYSA-N
XLogP3.18
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.75
LogP ≤ 53.18
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'}

Analyze 1-N-(3-chloro-2-nitrophenyl)-2-ethylbutane-1,2-diamine 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

3-chloro-N-(2-methyl-2-phenylpropyl)-2-nitroaniline
CID 104835754
methyl 3-(3-chloro-2-nitroanilino)-2,2-dimethylpropanoate
CID 114283852
5-(3-chloro-2-nitroanilino)-4,4-dimethylpentan-1-ol
CID 106145088
3-chloro-N-(2-methylsulfonylethyl)-2-nitroaniline
CID 104835746
3-[(3-chloro-2-nitrophenoxy)methyl]pentan-3-amine
CID 113459400
3-chloro-N-[(3-ethylthiophen-2-yl)methyl]-2-nitroaniline
CID 104836032
1-(3-chloro-2-nitroanilino)propan-2-ol
CID 104835712
3-chloro-N-(3-methyl-2-propan-2-ylbutyl)-2-nitroaniline
CID 102907351
N'-(3-chloro-2-nitrophenyl)butane-1,4-diamine
CID 104835525
3-chloro-2-nitro-N-pentan-3-ylaniline
CID 104835652
N-(2,2-dimethylbutyl)-3-methylsulfonyl-2-nitroaniline
CID 103462398
4-[(3-chloro-2-nitroanilino)methyl]-1-methylpyrazol-5-amine
CID 104839420

Frequently Asked Questions

What is the IUPAC name of 1-N-(3-chloro-2-nitrophenyl)-2-ethylbutane-1,2-diamine?
The IUPAC name of 1-N-(3-chloro-2-nitrophenyl)-2-ethylbutane-1,2-diamine (CID 113459378) is 1-N-(3-chloro-2-nitrophenyl)-2-ethylbutane-1,2-diamine.
What is the SMILES notation for 1-N-(3-chloro-2-nitrophenyl)-2-ethylbutane-1,2-diamine?
The canonical SMILES for 1-N-(3-chloro-2-nitrophenyl)-2-ethylbutane-1,2-diamine is CCC(N)(CC)CNc1cccc(Cl)c1[N+](=O)[O-].
What is the InChIKey of 1-N-(3-chloro-2-nitrophenyl)-2-ethylbutane-1,2-diamine?
The InChIKey is UHTLMXFPWHTZEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN3O2/c1-3-12(14,4-2)8-15-10-7-5-6-9(13)11(10)16(17)18/h5-7,15H,3-4,8,14H2,1-2H3.
What are the key properties of 1-N-(3-chloro-2-nitrophenyl)-2-ethylbutane-1,2-diamine?
1-N-(3-chloro-2-nitrophenyl)-2-ethylbutane-1,2-diamine has a molecular weight of 271.75 g/mol, XLogP of 3.18, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(3-chloro-2-nitrophenyl)-2-ethylbutane-1,2-diamine is sourced from PubChem (CID 113459378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).