2-(5-chloro-2-nitrophenyl)-N-methylpentan-3-amine

C12H17ClN2O2 — CID 115472081

IUPAC2-(5-chloro-2-nitrophenyl)-N-methylpentan-3-amine
SMILESCCC(NC)C(C)c1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H17ClN2O2/c1-4-11(14-3)8(2)10-7-9(13)5-6-12(10)15(16)17/h5-8,11,14H,4H2,1-3H3
InChIKeyBQAWEVSTYOFQJO-UHFFFAOYSA-N
MW256.73 g/mol
LogP3.35
Rot. Bonds5

About 2-(5-chloro-2-nitrophenyl)-N-methylpentan-3-amine

2-(5-chloro-2-nitrophenyl)-N-methylpentan-3-amine (PubChem CID 115472081) has the molecular formula C12H17ClN2O2 and a molecular weight of 256.73 g/mol. Its IUPAC name is 2-(5-chloro-2-nitrophenyl)-N-methylpentan-3-amine.

Molecular Properties

Compound Name2-(5-chloro-2-nitrophenyl)-N-methylpentan-3-amine
PubChem CID115472081
Molecular FormulaC12H17ClN2O2
Molecular Weight256.73 g/mol
Exact Mass256.10
IUPAC Name2-(5-chloro-2-nitrophenyl)-N-methylpentan-3-amine
SMILESCCC(NC)C(C)c1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H17ClN2O2/c1-4-11(14-3)8(2)10-7-9(13)5-6-12(10)15(16)17/h5-8,11,14H,4H2,1-3H3
InChIKeyBQAWEVSTYOFQJO-UHFFFAOYSA-N
XLogP3.35
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.73
LogP ≤ 53.35
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'}

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Related Compounds

1-(5-chloro-2-nitrophenyl)-N,2-dimethylpentan-3-amine
CID 79580923
3-(5-chloro-2-nitrophenyl)butan-2-ol
CID 115472092
2-(5-chloro-2-nitrophenyl)propan-1-ol
CID 10059144
4-chloro-N-(2-methylpentan-3-yl)-2-nitroaniline
CID 43781661
(1S,2R)-1-amino-1-(5-chloro-2-nitrophenyl)butan-2-ol
CID 171268543
N-methyl-2-(8-nitroquinolin-5-yl)pentan-3-amine
CID 63561738
2-(4-chloro-5-fluoro-2-nitrophenyl)-N-ethylpentan-3-amine
CID 66079620
(1R)-1-(5-chloro-2-nitrophenyl)pentan-1-amine
CID 171206387
N-ethyl-2-(2-nitrophenyl)pentan-3-amine
CID 55221329
2-(5-chloro-2-nitrophenyl)-3-methylbutanenitrile
CID 13265163
(1S,2R)-1-amino-1-(5-chloro-2-nitrophenyl)propan-2-ol;hydrochloride
CID 171268542
N-butan-2-yl-4-chloro-2-nitroaniline
CID 43080388

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2-nitrophenyl)-N-methylpentan-3-amine?
The IUPAC name of 2-(5-chloro-2-nitrophenyl)-N-methylpentan-3-amine (CID 115472081) is 2-(5-chloro-2-nitrophenyl)-N-methylpentan-3-amine.
What is the SMILES notation for 2-(5-chloro-2-nitrophenyl)-N-methylpentan-3-amine?
The canonical SMILES for 2-(5-chloro-2-nitrophenyl)-N-methylpentan-3-amine is CCC(NC)C(C)c1cc(Cl)ccc1[N+](=O)[O-].
What is the InChIKey of 2-(5-chloro-2-nitrophenyl)-N-methylpentan-3-amine?
The InChIKey is BQAWEVSTYOFQJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O2/c1-4-11(14-3)8(2)10-7-9(13)5-6-12(10)15(16)17/h5-8,11,14H,4H2,1-3H3.
What are the key properties of 2-(5-chloro-2-nitrophenyl)-N-methylpentan-3-amine?
2-(5-chloro-2-nitrophenyl)-N-methylpentan-3-amine has a molecular weight of 256.73 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2-nitrophenyl)-N-methylpentan-3-amine is sourced from PubChem (CID 115472081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).