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

C12H17ClFNO — CID 115666385

IUPAC3-[(2-chloro-4-fluorophenyl)methyl-ethylamino]propan-1-ol
SMILESCCN(CCCO)Cc1ccc(F)cc1Cl
InChIInChI=1S/C12H17ClFNO/c1-2-15(6-3-7-16)9-10-4-5-11(14)8-12(10)13/h4-5,8,16H,2-3,6-7,9H2,1H3
InChIKeyPUDNMWFCOGWNER-UHFFFAOYSA-N
MW245.72 g/mol
LogP2.68
Rot. Bonds6

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

3-[(2-chloro-4-fluorophenyl)methyl-ethylamino]propan-1-ol (PubChem CID 115666385) has the molecular formula C12H17ClFNO and a molecular weight of 245.72 g/mol. Its IUPAC name is 3-[(2-chloro-4-fluorophenyl)methyl-ethylamino]propan-1-ol.

Molecular Properties

Compound Name3-[(2-chloro-4-fluorophenyl)methyl-ethylamino]propan-1-ol
PubChem CID115666385
Molecular FormulaC12H17ClFNO
Molecular Weight245.72 g/mol
Exact Mass245.10
IUPAC Name3-[(2-chloro-4-fluorophenyl)methyl-ethylamino]propan-1-ol
SMILESCCN(CCCO)Cc1ccc(F)cc1Cl
InChIInChI=1S/C12H17ClFNO/c1-2-15(6-3-7-16)9-10-4-5-11(14)8-12(10)13/h4-5,8,16H,2-3,6-7,9H2,1H3
InChIKeyPUDNMWFCOGWNER-UHFFFAOYSA-N
XLogP2.68
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.72
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(2-chloro-4-fluorophenyl)methyl-(2,2,2-trifluoroethyl)amino]propan-1-ol
CID 111022286
3-[[4-(aminomethyl)-2-chlorophenyl]methyl-ethylamino]propan-1-ol
CID 102663095
3-[(3-chloro-4-fluorophenyl)methyl-ethylamino]propan-1-ol
CID 103887243
2-[(2-chloro-5-fluorophenyl)methyl-propylamino]ethanol
CID 102609322
N-[(2-chloro-4-fluorophenyl)methyl]-N',N'-diethylethane-1,2-diamine
CID 28580041
1-(2-chloro-4-fluorophenyl)-4-(diethylamino)butan-2-ol
CID 79086787
4-[[ethyl(3-hydroxypropyl)amino]methyl]-3-fluorobenzenecarbothioamide
CID 113468697
3-[(2-chloro-5-nitrophenyl)methyl-ethylamino]propan-1-ol
CID 115666095
N'-[[4-(aminomethyl)-2-chlorophenyl]methyl]-N,N,N'-triethylpropane-1,3-diamine
CID 102991694
3-chloro-4-[[ethyl(2-hydroxyethyl)amino]methyl]benzamide
CID 102669675
2-[(2-chloro-4-fluorophenyl)methyl-[(2-methyl-1H-imidazol-5-yl)methyl]amino]ethanol
CID 135118126
5-bromo-N-[(2-chloro-4-fluorophenyl)methyl]-N-methylpentan-1-amine
CID 107204812

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-4-fluorophenyl)methyl-ethylamino]propan-1-ol?
The IUPAC name of 3-[(2-chloro-4-fluorophenyl)methyl-ethylamino]propan-1-ol (CID 115666385) is 3-[(2-chloro-4-fluorophenyl)methyl-ethylamino]propan-1-ol.
What is the SMILES notation for 3-[(2-chloro-4-fluorophenyl)methyl-ethylamino]propan-1-ol?
The canonical SMILES for 3-[(2-chloro-4-fluorophenyl)methyl-ethylamino]propan-1-ol is CCN(CCCO)Cc1ccc(F)cc1Cl.
What is the InChIKey of 3-[(2-chloro-4-fluorophenyl)methyl-ethylamino]propan-1-ol?
The InChIKey is PUDNMWFCOGWNER-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClFNO/c1-2-15(6-3-7-16)9-10-4-5-11(14)8-12(10)13/h4-5,8,16H,2-3,6-7,9H2,1H3.
What are the key properties of 3-[(2-chloro-4-fluorophenyl)methyl-ethylamino]propan-1-ol?
3-[(2-chloro-4-fluorophenyl)methyl-ethylamino]propan-1-ol has a molecular weight of 245.72 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-4-fluorophenyl)methyl-ethylamino]propan-1-ol is sourced from PubChem (CID 115666385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).