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

C11H15ClN2O4 — CID 78993342

IUPAC1-[(4-chloro-3-nitrophenyl)methylamino]-3-methoxypropan-2-ol
SMILESCOCC(O)CNCc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C11H15ClN2O4/c1-18-7-9(15)6-13-5-8-2-3-10(12)11(4-8)14(16)17/h2-4,9,13,15H,5-7H2,1H3
InChIKeyQYVFNECPPDLEHG-UHFFFAOYSA-N
MW274.70 g/mol
LogP1.35
Rot. Bonds7

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

1-[(4-chloro-3-nitrophenyl)methylamino]-3-methoxypropan-2-ol (PubChem CID 78993342) has the molecular formula C11H15ClN2O4 and a molecular weight of 274.70 g/mol. Its IUPAC name is 1-[(4-chloro-3-nitrophenyl)methylamino]-3-methoxypropan-2-ol.

Molecular Properties

Compound Name1-[(4-chloro-3-nitrophenyl)methylamino]-3-methoxypropan-2-ol
PubChem CID78993342
Molecular FormulaC11H15ClN2O4
Molecular Weight274.70 g/mol
Exact Mass274.07
IUPAC Name1-[(4-chloro-3-nitrophenyl)methylamino]-3-methoxypropan-2-ol
SMILESCOCC(O)CNCc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C11H15ClN2O4/c1-18-7-9(15)6-13-5-8-2-3-10(12)11(4-8)14(16)17/h2-4,9,13,15H,5-7H2,1H3
InChIKeyQYVFNECPPDLEHG-UHFFFAOYSA-N
XLogP1.35
TPSA84.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.70
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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]pentan-2-ol
CID 111118834
methyl 3-[(4-chloro-3-nitrophenyl)methylamino]propanoate
CID 113335370
2-[(4-chloro-3-nitrophenyl)methylamino]-1-(4-fluorophenyl)ethanol
CID 75875476
N-[(4-chloro-3-nitrophenyl)methyl]-3-(2-methylpropoxy)propan-1-amine
CID 103603591
N-[(4-chloro-3-nitrophenyl)methyl]-2-(3-methylbutoxy)ethanamine
CID 78916610
N-[(4-chloro-3-nitrophenyl)methyl]-1-(4-methylcyclohexyl)methanamine
CID 78971596
4-[(3-fluoro-4-nitrophenyl)methylamino]-1-methoxybutan-2-ol
CID 106246711
1-(3-chloro-2-fluoro-6-nitroanilino)-3-methoxypropan-2-ol
CID 114271190
1-(4-chloro-3-nitrophenyl)-N-[(3-methylphenyl)methyl]methanamine
CID 115280467
5-[(4-chloro-3-nitrophenyl)methylamino]pentan-1-ol
CID 82364708
N-[(4-chloro-3-nitrophenyl)methyl]-1-(1-methylpiperidin-4-yl)methanamine
CID 78943672
2-[(4-chloro-3-nitrophenyl)methylamino]propanoic acid
CID 82364703

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chloro-3-nitrophenyl)methylamino]-3-methoxypropan-2-ol?
The IUPAC name of 1-[(4-chloro-3-nitrophenyl)methylamino]-3-methoxypropan-2-ol (CID 78993342) is 1-[(4-chloro-3-nitrophenyl)methylamino]-3-methoxypropan-2-ol.
What is the SMILES notation for 1-[(4-chloro-3-nitrophenyl)methylamino]-3-methoxypropan-2-ol?
The canonical SMILES for 1-[(4-chloro-3-nitrophenyl)methylamino]-3-methoxypropan-2-ol is COCC(O)CNCc1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 1-[(4-chloro-3-nitrophenyl)methylamino]-3-methoxypropan-2-ol?
The InChIKey is QYVFNECPPDLEHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN2O4/c1-18-7-9(15)6-13-5-8-2-3-10(12)11(4-8)14(16)17/h2-4,9,13,15H,5-7H2,1H3.
What are the key properties of 1-[(4-chloro-3-nitrophenyl)methylamino]-3-methoxypropan-2-ol?
1-[(4-chloro-3-nitrophenyl)methylamino]-3-methoxypropan-2-ol has a molecular weight of 274.70 g/mol, XLogP of 1.35, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chloro-3-nitrophenyl)methylamino]-3-methoxypropan-2-ol is sourced from PubChem (CID 78993342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).