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

C10H13ClN2O3 — CID 43499430

IUPAC2-[(2-chloro-5-nitrophenyl)methylamino]propan-1-ol
SMILESCC(CO)NCc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C10H13ClN2O3/c1-7(6-14)12-5-8-4-9(13(15)16)2-3-10(8)11/h2-4,7,12,14H,5-6H2,1H3
InChIKeyARAFFDMCUWTKMH-UHFFFAOYSA-N
MW244.68 g/mol
LogP1.72
Rot. Bonds5

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

2-[(2-chloro-5-nitrophenyl)methylamino]propan-1-ol (PubChem CID 43499430) has the molecular formula C10H13ClN2O3 and a molecular weight of 244.68 g/mol. Its IUPAC name is 2-[(2-chloro-5-nitrophenyl)methylamino]propan-1-ol.

Molecular Properties

Compound Name2-[(2-chloro-5-nitrophenyl)methylamino]propan-1-ol
PubChem CID43499430
Molecular FormulaC10H13ClN2O3
Molecular Weight244.68 g/mol
Exact Mass244.06
IUPAC Name2-[(2-chloro-5-nitrophenyl)methylamino]propan-1-ol
SMILESCC(CO)NCc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C10H13ClN2O3/c1-7(6-14)12-5-8-4-9(13(15)16)2-3-10(8)11/h2-4,7,12,14H,5-6H2,1H3
InChIKeyARAFFDMCUWTKMH-UHFFFAOYSA-N
XLogP1.72
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.68
LogP ≤ 51.72
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

2-[(2,4-dinitrophenyl)methylamino]propan-1-ol
CID 66224134
N-[(2-chloro-5-nitrophenyl)methyl]-1-pyrrolidin-1-ylpropan-2-amine
CID 61471859
N-[(2-chloro-5-nitrophenyl)methyl]but-3-en-2-amine
CID 115691062
N-[(2-chloro-5-nitrophenyl)methyl]-1-(3-chlorophenyl)ethanamine
CID 43462312
(1R)-N-[(2-chloro-5-nitrophenyl)methyl]-1-cyclohexylethanamine
CID 81384193
N-[(2-chloro-5-nitrophenyl)methyl]-1-(oxan-4-yl)ethanamine
CID 103768954
N-[(2-chloro-5-nitrophenyl)methyl]-1-pyridin-2-ylethanamine
CID 43462310
1-[(2-chloro-5-nitrophenyl)methylamino]-3-methylbutan-2-ol
CID 111421866
2-chloro-N-(1-hydroxypropan-2-yl)-5-nitrobenzamide
CID 43419368
1-(2-chloro-5-nitrophenyl)-N-(2-methylpropoxy)methanamine
CID 82708990
N-[(2-chloro-5-nitrophenyl)methyl]-1-thiophen-3-ylethanamine
CID 55121818
(2S)-2-[(2-chloro-4-nitrophenyl)methylamino]propanoic acid
CID 83194102

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-5-nitrophenyl)methylamino]propan-1-ol?
The IUPAC name of 2-[(2-chloro-5-nitrophenyl)methylamino]propan-1-ol (CID 43499430) is 2-[(2-chloro-5-nitrophenyl)methylamino]propan-1-ol.
What is the SMILES notation for 2-[(2-chloro-5-nitrophenyl)methylamino]propan-1-ol?
The canonical SMILES for 2-[(2-chloro-5-nitrophenyl)methylamino]propan-1-ol is CC(CO)NCc1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of 2-[(2-chloro-5-nitrophenyl)methylamino]propan-1-ol?
The InChIKey is ARAFFDMCUWTKMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClN2O3/c1-7(6-14)12-5-8-4-9(13(15)16)2-3-10(8)11/h2-4,7,12,14H,5-6H2,1H3.
What are the key properties of 2-[(2-chloro-5-nitrophenyl)methylamino]propan-1-ol?
2-[(2-chloro-5-nitrophenyl)methylamino]propan-1-ol has a molecular weight of 244.68 g/mol, XLogP of 1.72, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-5-nitrophenyl)methylamino]propan-1-ol is sourced from PubChem (CID 43499430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).