3-[(2-chloro-5-nitrophenyl)methyl-ethylamino]propan-1-ol

C12H17ClN2O3 — CID 115666095

IUPAC3-[(2-chloro-5-nitrophenyl)methyl-ethylamino]propan-1-ol
SMILESCCN(CCCO)Cc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C12H17ClN2O3/c1-2-14(6-3-7-16)9-10-8-11(15(17)18)4-5-12(10)13/h4-5,8,16H,2-3,6-7,9H2,1H3
InChIKeyCVZPDDIECAZVEN-UHFFFAOYSA-N
MW272.73 g/mol
LogP2.45
Rot. Bonds7

About 3-[(2-chloro-5-nitrophenyl)methyl-ethylamino]propan-1-ol

3-[(2-chloro-5-nitrophenyl)methyl-ethylamino]propan-1-ol (PubChem CID 115666095) has the molecular formula C12H17ClN2O3 and a molecular weight of 272.73 g/mol. Its IUPAC name is 3-[(2-chloro-5-nitrophenyl)methyl-ethylamino]propan-1-ol.

Molecular Properties

Compound Name3-[(2-chloro-5-nitrophenyl)methyl-ethylamino]propan-1-ol
PubChem CID115666095
Molecular FormulaC12H17ClN2O3
Molecular Weight272.73 g/mol
Exact Mass272.09
IUPAC Name3-[(2-chloro-5-nitrophenyl)methyl-ethylamino]propan-1-ol
SMILESCCN(CCCO)Cc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C12H17ClN2O3/c1-2-14(6-3-7-16)9-10-8-11(15(17)18)4-5-12(10)13/h4-5,8,16H,2-3,6-7,9H2,1H3
InChIKeyCVZPDDIECAZVEN-UHFFFAOYSA-N
XLogP2.45
TPSA66.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.73
LogP ≤ 52.45
H-Bond Donors ≤ 51
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-chloro-4-nitrophenyl)methyl-ethylamino]ethanol
CID 62021414
2-[(2-chloro-5-nitrophenyl)methyl-methylamino]ethanol
CID 60960383
N-[(2-chloro-5-nitrophenyl)methyl]-N,2-diethylbutan-1-amine
CID 63479699
N-[(2-chloro-5-nitrophenyl)methyl]-2-methyl-N-(2-methylpropyl)propan-1-amine
CID 63479530
N-[(2-chloro-5-nitrophenyl)methyl]-N,2-dimethylbutan-2-amine
CID 63983589
2-[(2-chloro-5-nitrophenyl)methyl-methylamino]-N,N-diethylacetamide
CID 60704014
N-[(2-chloro-5-nitrophenyl)methyl]-N-ethyl-4-methylaniline
CID 63479547
2,6-bis(diethylaminomethyl)-4-nitrophenol
CID 14293691
N-[(2-chloro-5-nitrophenyl)methyl]-N-ethylcyclopentanamine
CID 43541101
2-[(2-chloro-5-nitrophenyl)methyl-(1-methylpiperidin-4-yl)amino]ethanol
CID 111425170
2-[(2-chloro-5-nitrophenyl)methyl-methylamino]-N,N-dimethylacetamide
CID 43216548
2-[[2-(methylamino)-5-nitrophenyl]methyl-propylamino]ethanol
CID 55046082

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-5-nitrophenyl)methyl-ethylamino]propan-1-ol?
The IUPAC name of 3-[(2-chloro-5-nitrophenyl)methyl-ethylamino]propan-1-ol (CID 115666095) is 3-[(2-chloro-5-nitrophenyl)methyl-ethylamino]propan-1-ol.
What is the SMILES notation for 3-[(2-chloro-5-nitrophenyl)methyl-ethylamino]propan-1-ol?
The canonical SMILES for 3-[(2-chloro-5-nitrophenyl)methyl-ethylamino]propan-1-ol is CCN(CCCO)Cc1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of 3-[(2-chloro-5-nitrophenyl)methyl-ethylamino]propan-1-ol?
The InChIKey is CVZPDDIECAZVEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O3/c1-2-14(6-3-7-16)9-10-8-11(15(17)18)4-5-12(10)13/h4-5,8,16H,2-3,6-7,9H2,1H3.
What are the key properties of 3-[(2-chloro-5-nitrophenyl)methyl-ethylamino]propan-1-ol?
3-[(2-chloro-5-nitrophenyl)methyl-ethylamino]propan-1-ol has a molecular weight of 272.73 g/mol, XLogP of 2.45, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-5-nitrophenyl)methyl-ethylamino]propan-1-ol is sourced from PubChem (CID 115666095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).