3-[(2-chloro-4-pyridinyl)methyl-ethylamino]propan-1-ol

C11H17ClN2O — CID 115666093

IUPAC3-[(2-chloro-4-pyridinyl)methyl-ethylamino]propan-1-ol
SMILESCCN(CCCO)Cc1ccnc(Cl)c1
InChIInChI=1S/C11H17ClN2O/c1-2-14(6-3-7-15)9-10-4-5-13-11(12)8-10/h4-5,8,15H,2-3,6-7,9H2,1H3
InChIKeyYACLJBNATMCDOA-UHFFFAOYSA-N
MW228.72 g/mol
LogP1.94
Rot. Bonds6

About 3-[(2-chloro-4-pyridinyl)methyl-ethylamino]propan-1-ol

3-[(2-chloro-4-pyridinyl)methyl-ethylamino]propan-1-ol (PubChem CID 115666093) has the molecular formula C11H17ClN2O and a molecular weight of 228.72 g/mol. Its IUPAC name is 3-[(2-chloro-4-pyridinyl)methyl-ethylamino]propan-1-ol.

Molecular Properties

Compound Name3-[(2-chloro-4-pyridinyl)methyl-ethylamino]propan-1-ol
PubChem CID115666093
Molecular FormulaC11H17ClN2O
Molecular Weight228.72 g/mol
Exact Mass228.10
IUPAC Name3-[(2-chloro-4-pyridinyl)methyl-ethylamino]propan-1-ol
SMILESCCN(CCCO)Cc1ccnc(Cl)c1
InChIInChI=1S/C11H17ClN2O/c1-2-14(6-3-7-15)9-10-4-5-13-11(12)8-10/h4-5,8,15H,2-3,6-7,9H2,1H3
InChIKeyYACLJBNATMCDOA-UHFFFAOYSA-N
XLogP1.94
TPSA36.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.72
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

3-[(2-chloro-4-pyridinyl)methyl-(2,2,2-trifluoroethyl)amino]propan-1-ol
CID 111109913
N-[(2-chloro-4-pyridinyl)methyl]-N-(pyridin-4-ylmethyl)ethanamine
CID 62470558
2-[(2-amino-4-pyridinyl)methyl-ethylamino]ethanol
CID 62469740
N-[(2-chloro-4-pyridinyl)methyl]-3-methoxy-N-(2-methoxyethyl)propan-1-amine
CID 62305635
3-[(3-chloro-4-fluorophenyl)methyl-ethylamino]propan-1-ol
CID 103887243
2-[(2-chloro-4-pyridinyl)methyl-propylamino]-N,N-dimethylacetamide
CID 62305807
N-[(2-chloro-4-pyridinyl)methyl]-N-ethyl-2-methylpropan-2-amine
CID 118531495
N'-[(2-chloro-4-pyridinyl)methyl]-N,N-dimethyl-N'-(2-methylpropyl)ethane-1,2-diamine
CID 62472378
4-[[butyl(ethyl)amino]methyl]pyridine-2-carbothioamide
CID 63880501
(2-chloro-4-pyridinyl)methanol
CID 7062237
2-[(2-chloro-4-pyridinyl)methyl-(cyanomethyl)amino]acetonitrile
CID 62469809
N-[(2-chloro-4-pyridinyl)methyl]-N-ethylcyclopropanamine
CID 62301725

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-4-pyridinyl)methyl-ethylamino]propan-1-ol?
The IUPAC name of 3-[(2-chloro-4-pyridinyl)methyl-ethylamino]propan-1-ol (CID 115666093) is 3-[(2-chloro-4-pyridinyl)methyl-ethylamino]propan-1-ol.
What is the SMILES notation for 3-[(2-chloro-4-pyridinyl)methyl-ethylamino]propan-1-ol?
The canonical SMILES for 3-[(2-chloro-4-pyridinyl)methyl-ethylamino]propan-1-ol is CCN(CCCO)Cc1ccnc(Cl)c1.
What is the InChIKey of 3-[(2-chloro-4-pyridinyl)methyl-ethylamino]propan-1-ol?
The InChIKey is YACLJBNATMCDOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17ClN2O/c1-2-14(6-3-7-15)9-10-4-5-13-11(12)8-10/h4-5,8,15H,2-3,6-7,9H2,1H3.
What are the key properties of 3-[(2-chloro-4-pyridinyl)methyl-ethylamino]propan-1-ol?
3-[(2-chloro-4-pyridinyl)methyl-ethylamino]propan-1-ol has a molecular weight of 228.72 g/mol, XLogP of 1.94, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-4-pyridinyl)methyl-ethylamino]propan-1-ol is sourced from PubChem (CID 115666093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).