1-[(4-chloro-3-nitrophenyl)methylamino]pentan-2-ol

C12H17ClN2O3 — CID 111118834

IUPAC1-[(4-chloro-3-nitrophenyl)methylamino]pentan-2-ol
SMILESCCCC(O)CNCc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C12H17ClN2O3/c1-2-3-10(16)8-14-7-9-4-5-11(13)12(6-9)15(17)18/h4-6,10,14,16H,2-3,7-8H2,1H3
InChIKeyLOVZZMGJVMVXOG-UHFFFAOYSA-N
MW272.73 g/mol
LogP2.50
Rot. Bonds7

About 1-[(4-chloro-3-nitrophenyl)methylamino]pentan-2-ol

1-[(4-chloro-3-nitrophenyl)methylamino]pentan-2-ol (PubChem CID 111118834) has the molecular formula C12H17ClN2O3 and a molecular weight of 272.73 g/mol. Its IUPAC name is 1-[(4-chloro-3-nitrophenyl)methylamino]pentan-2-ol.

Molecular Properties

Compound Name1-[(4-chloro-3-nitrophenyl)methylamino]pentan-2-ol
PubChem CID111118834
Molecular FormulaC12H17ClN2O3
Molecular Weight272.73 g/mol
Exact Mass272.09
IUPAC Name1-[(4-chloro-3-nitrophenyl)methylamino]pentan-2-ol
SMILESCCCC(O)CNCc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C12H17ClN2O3/c1-2-3-10(16)8-14-7-9-4-5-11(13)12(6-9)15(17)18/h4-6,10,14,16H,2-3,7-8H2,1H3
InChIKeyLOVZZMGJVMVXOG-UHFFFAOYSA-N
XLogP2.50
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.73
LogP ≤ 52.50
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'}

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Related Compounds

1-[(4-chloro-3-nitrophenyl)methylamino]-3-methoxypropan-2-ol
CID 78993342
1-[(3-fluoro-4-nitrophenyl)methylamino]pentan-2-ol
CID 113495778
2-[(4-chloro-3-nitrophenyl)methylamino]pentanoic acid
CID 82364711
2-[(4-chloro-3-nitrophenyl)methylamino]-1-(4-fluorophenyl)ethanol
CID 75875476
N-[(4-chloro-3-nitrophenyl)methyl]-1-(4-methylcyclohexyl)methanamine
CID 78971596
1-[(4-bromo-2-nitrophenyl)methylamino]pentan-2-ol
CID 114381555
N-[(4-chloro-3-nitrophenyl)methyl]-4-ethylaniline
CID 115281337
1-(4-chloro-3-nitrophenyl)-N-[(3-methylphenyl)methyl]methanamine
CID 115280467
5-[(4-chloro-3-nitrophenyl)methylamino]pentan-1-ol
CID 82364708
methyl 3-[(4-chloro-3-nitrophenyl)methylamino]propanoate
CID 113335370
N-[(4-chloro-3-nitrophenyl)methyl]-2-ethylsulfinylethanamine
CID 115627146
N-[(4-chloro-3-nitrophenyl)methyl]-3-ethylsulfanylpropan-1-amine
CID 114248129

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chloro-3-nitrophenyl)methylamino]pentan-2-ol?
The IUPAC name of 1-[(4-chloro-3-nitrophenyl)methylamino]pentan-2-ol (CID 111118834) is 1-[(4-chloro-3-nitrophenyl)methylamino]pentan-2-ol.
What is the SMILES notation for 1-[(4-chloro-3-nitrophenyl)methylamino]pentan-2-ol?
The canonical SMILES for 1-[(4-chloro-3-nitrophenyl)methylamino]pentan-2-ol is CCCC(O)CNCc1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 1-[(4-chloro-3-nitrophenyl)methylamino]pentan-2-ol?
The InChIKey is LOVZZMGJVMVXOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O3/c1-2-3-10(16)8-14-7-9-4-5-11(13)12(6-9)15(17)18/h4-6,10,14,16H,2-3,7-8H2,1H3.
What are the key properties of 1-[(4-chloro-3-nitrophenyl)methylamino]pentan-2-ol?
1-[(4-chloro-3-nitrophenyl)methylamino]pentan-2-ol has a molecular weight of 272.73 g/mol, XLogP of 2.50, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chloro-3-nitrophenyl)methylamino]pentan-2-ol is sourced from PubChem (CID 111118834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).