4-(2-chloro-6-nitrophenyl)-N-ethyl-3-methylbutan-2-amine

C13H19ClN2O2 — CID 63747177

IUPAC4-(2-chloro-6-nitrophenyl)-N-ethyl-3-methylbutan-2-amine
SMILESCCNC(C)C(C)Cc1c(Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H19ClN2O2/c1-4-15-10(3)9(2)8-11-12(14)6-5-7-13(11)16(17)18/h5-7,9-10,15H,4,8H2,1-3H3
InChIKeyPAIDAZCSUSMZBJ-UHFFFAOYSA-N
MW270.76 g/mol
LogP3.42
Rot. Bonds6

About 4-(2-chloro-6-nitrophenyl)-N-ethyl-3-methylbutan-2-amine

4-(2-chloro-6-nitrophenyl)-N-ethyl-3-methylbutan-2-amine (PubChem CID 63747177) has the molecular formula C13H19ClN2O2 and a molecular weight of 270.76 g/mol. Its IUPAC name is 4-(2-chloro-6-nitrophenyl)-N-ethyl-3-methylbutan-2-amine.

Molecular Properties

Compound Name4-(2-chloro-6-nitrophenyl)-N-ethyl-3-methylbutan-2-amine
PubChem CID63747177
Molecular FormulaC13H19ClN2O2
Molecular Weight270.76 g/mol
Exact Mass270.11
IUPAC Name4-(2-chloro-6-nitrophenyl)-N-ethyl-3-methylbutan-2-amine
SMILESCCNC(C)C(C)Cc1c(Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H19ClN2O2/c1-4-15-10(3)9(2)8-11-12(14)6-5-7-13(11)16(17)18/h5-7,9-10,15H,4,8H2,1-3H3
InChIKeyPAIDAZCSUSMZBJ-UHFFFAOYSA-N
XLogP3.42
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.76
LogP ≤ 53.42
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 4-(2-chloro-6-nitrophenyl)-N-ethyl-3-methylbutan-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

4-(2-chloro-6-nitrophenyl)-3-methylbutan-2-amine
CID 63745133
1-(2-chloro-6-nitrophenyl)-N,2-dimethylpentan-3-amine
CID 63745481
2-(3-bromo-2-methylpentyl)-1-chloro-3-nitrobenzene
CID 63746013
3-[(2-chloro-6-nitrophenyl)methylamino]-2-methylbutan-1-ol
CID 113484804
N-[(2-chloro-6-nitrophenyl)methyl]ethanamine
CID 63745777
1-(2-chloro-6-nitrophenyl)butan-2-amine
CID 65020045
2-[(2-chloro-6-nitrophenyl)methyl]-3-methylbutanoic acid
CID 55243228
3-[(2-chloro-6-nitrophenyl)methyl]-4-methylpentan-2-one
CID 63747350
2-[(2-chloro-6-nitrophenyl)methyl]butanoic acid
CID 63745830
methyl 2-chloro-3-(2-chloro-6-nitrophenyl)propanoate
CID 21327869
3-(aminomethyl)-4-(2-chloro-6-nitrophenyl)-3-methylbutan-2-ol
CID 65393412
N-[(2-chloro-6-nitrophenyl)methyl]-1-methoxypropan-2-amine
CID 55242836

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-6-nitrophenyl)-N-ethyl-3-methylbutan-2-amine?
The IUPAC name of 4-(2-chloro-6-nitrophenyl)-N-ethyl-3-methylbutan-2-amine (CID 63747177) is 4-(2-chloro-6-nitrophenyl)-N-ethyl-3-methylbutan-2-amine.
What is the SMILES notation for 4-(2-chloro-6-nitrophenyl)-N-ethyl-3-methylbutan-2-amine?
The canonical SMILES for 4-(2-chloro-6-nitrophenyl)-N-ethyl-3-methylbutan-2-amine is CCNC(C)C(C)Cc1c(Cl)cccc1[N+](=O)[O-].
What is the InChIKey of 4-(2-chloro-6-nitrophenyl)-N-ethyl-3-methylbutan-2-amine?
The InChIKey is PAIDAZCSUSMZBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2O2/c1-4-15-10(3)9(2)8-11-12(14)6-5-7-13(11)16(17)18/h5-7,9-10,15H,4,8H2,1-3H3.
What are the key properties of 4-(2-chloro-6-nitrophenyl)-N-ethyl-3-methylbutan-2-amine?
4-(2-chloro-6-nitrophenyl)-N-ethyl-3-methylbutan-2-amine has a molecular weight of 270.76 g/mol, XLogP of 3.42, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-6-nitrophenyl)-N-ethyl-3-methylbutan-2-amine is sourced from PubChem (CID 63747177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).