5-[(4-chloro-2-nitrophenyl)methylamino]-2-methylpentan-1-ol

C13H19ClN2O3 — CID 106160258

IUPAC5-[(4-chloro-2-nitrophenyl)methylamino]-2-methylpentan-1-ol
SMILESCC(CO)CCCNCc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C13H19ClN2O3/c1-10(9-17)3-2-6-15-8-11-4-5-12(14)7-13(11)16(18)19/h4-5,7,10,15,17H,2-3,6,8-9H2,1H3
InChIKeyRQJVEJVWDXVVIG-UHFFFAOYSA-N
MW286.76 g/mol
LogP2.75
Rot. Bonds8

About 5-[(4-chloro-2-nitrophenyl)methylamino]-2-methylpentan-1-ol

5-[(4-chloro-2-nitrophenyl)methylamino]-2-methylpentan-1-ol (PubChem CID 106160258) has the molecular formula C13H19ClN2O3 and a molecular weight of 286.76 g/mol. Its IUPAC name is 5-[(4-chloro-2-nitrophenyl)methylamino]-2-methylpentan-1-ol.

Molecular Properties

Compound Name5-[(4-chloro-2-nitrophenyl)methylamino]-2-methylpentan-1-ol
PubChem CID106160258
Molecular FormulaC13H19ClN2O3
Molecular Weight286.76 g/mol
Exact Mass286.11
IUPAC Name5-[(4-chloro-2-nitrophenyl)methylamino]-2-methylpentan-1-ol
SMILESCC(CO)CCCNCc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C13H19ClN2O3/c1-10(9-17)3-2-6-15-8-11-4-5-12(14)7-13(11)16(18)19/h4-5,7,10,15,17H,2-3,6,8-9H2,1H3
InChIKeyRQJVEJVWDXVVIG-UHFFFAOYSA-N
XLogP2.75
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.76
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 5-[(4-chloro-2-nitrophenyl)methylamino]-2-methylpentan-1-ol 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-[(4-chloro-2-nitrophenyl)methyl]-7-methyloctan-1-amine
CID 107815056
4-[(4-chloro-2-nitrophenyl)methylamino]butanal
CID 173091645
4-[(4-chloro-2-nitrophenyl)methylamino]butanoic acid
CID 62101444
N-[(4-chloro-2-nitrophenyl)methyl]-2-propan-2-yloxyethanamine
CID 104760058
5-[(2-chloro-6-nitrophenyl)methylamino]-2-methylpentan-1-ol
CID 106160035
(2S)-2-[(4-chloro-2-nitrophenyl)methylamino]-3-methylbutan-1-ol
CID 79249241
N-[(4-chloro-2-nitrophenyl)methyl]-N',N'-diethylpropane-1,3-diamine
CID 62101903
N-[(4-chloro-2-nitrophenyl)methyl]-3-ethoxypropan-1-amine
CID 62101742
2-methyl-5-[(4-methyl-3-nitrophenyl)methylamino]pentan-1-ol
CID 103859629
N-[(4-chloro-2-nitrophenyl)methyl]-3-methyl-2-propan-2-ylbutan-1-amine
CID 102905224
N-[(4-chloro-2-nitrophenyl)methyl]-5,5,5-trifluoropentan-1-amine
CID 115518638
2-[(4-chloro-2-nitrophenyl)methylamino]-N-propan-2-ylacetamide
CID 62100924

Frequently Asked Questions

What is the IUPAC name of 5-[(4-chloro-2-nitrophenyl)methylamino]-2-methylpentan-1-ol?
The IUPAC name of 5-[(4-chloro-2-nitrophenyl)methylamino]-2-methylpentan-1-ol (CID 106160258) is 5-[(4-chloro-2-nitrophenyl)methylamino]-2-methylpentan-1-ol.
What is the SMILES notation for 5-[(4-chloro-2-nitrophenyl)methylamino]-2-methylpentan-1-ol?
The canonical SMILES for 5-[(4-chloro-2-nitrophenyl)methylamino]-2-methylpentan-1-ol is CC(CO)CCCNCc1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of 5-[(4-chloro-2-nitrophenyl)methylamino]-2-methylpentan-1-ol?
The InChIKey is RQJVEJVWDXVVIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2O3/c1-10(9-17)3-2-6-15-8-11-4-5-12(14)7-13(11)16(18)19/h4-5,7,10,15,17H,2-3,6,8-9H2,1H3.
What are the key properties of 5-[(4-chloro-2-nitrophenyl)methylamino]-2-methylpentan-1-ol?
5-[(4-chloro-2-nitrophenyl)methylamino]-2-methylpentan-1-ol has a molecular weight of 286.76 g/mol, XLogP of 2.75, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chloro-2-nitrophenyl)methylamino]-2-methylpentan-1-ol is sourced from PubChem (CID 106160258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).