3-[[2-(3-chlorophenyl)-2-hydroxyethyl]-(furan-2-ylmethyl)amino]propanenitrile

C16H17ClN2O2 — CID 3854860

IUPAC3-[[2-(3-chlorophenyl)-2-hydroxyethyl]-(furan-2-ylmethyl)amino]propanenitrile
SMILESN#CCCN(Cc1ccco1)CC(O)c1cccc(Cl)c1
InChIInChI=1S/C16H17ClN2O2/c17-14-5-1-4-13(10-14)16(20)12-19(8-3-7-18)11-15-6-2-9-21-15/h1-2,4-6,9-10,16,20H,3,8,11-12H2
InChIKeyYJBBJZLQDIAVDQ-UHFFFAOYSA-N
MW304.78 g/mol
LogP3.38
Rot. Bonds7

About 3-[[2-(3-chlorophenyl)-2-hydroxyethyl]-(furan-2-ylmethyl)amino]propanenitrile

3-[[2-(3-chlorophenyl)-2-hydroxyethyl]-(furan-2-ylmethyl)amino]propanenitrile (PubChem CID 3854860) has the molecular formula C16H17ClN2O2 and a molecular weight of 304.78 g/mol. Its IUPAC name is 3-[[2-(3-chlorophenyl)-2-hydroxyethyl]-(furan-2-ylmethyl)amino]propanenitrile.

Molecular Properties

Compound Name3-[[2-(3-chlorophenyl)-2-hydroxyethyl]-(furan-2-ylmethyl)amino]propanenitrile
PubChem CID3854860
Molecular FormulaC16H17ClN2O2
Molecular Weight304.78 g/mol
Exact Mass304.10
IUPAC Name3-[[2-(3-chlorophenyl)-2-hydroxyethyl]-(furan-2-ylmethyl)amino]propanenitrile
SMILESN#CCCN(Cc1ccco1)CC(O)c1cccc(Cl)c1
InChIInChI=1S/C16H17ClN2O2/c17-14-5-1-4-13(10-14)16(20)12-19(8-3-7-18)11-15-6-2-9-21-15/h1-2,4-6,9-10,16,20H,3,8,11-12H2
InChIKeyYJBBJZLQDIAVDQ-UHFFFAOYSA-N
XLogP3.38
TPSA60.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.78
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[[2-(3-chlorophenyl)-2-hydroxyethyl]-(furan-2-ylmethyl)amino]propanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[3-(2,6-dichlorophenoxy)-2-hydroxypropyl]-(furan-2-ylmethyl)amino]propanenitrile
CID 78793486
2-[furan-2-ylmethyl(propyl)amino]-1-phenylethanol
CID 42836985
3-[(2,6-dichlorophenyl)methyl-(furan-2-ylmethyl)amino]propanenitrile
CID 78823733
3-[furan-2-ylmethyl-(2-hydroxy-3-phenoxypropyl)amino]propanenitrile
CID 3808741
3-(3-chlorophenyl)-3-hydroxypropanenitrile
CID 13004554
3-[(2-chloro-6-fluorophenyl)methyl-(furan-2-ylmethyl)amino]propanenitrile
CID 78823683
2-[2-cyanoethyl(furan-2-ylmethyl)amino]-N-(2,6-dichlorophenyl)acetamide
CID 86910946
3-[[2-cyanoethyl(furan-2-ylmethyl)amino]methyl]benzonitrile
CID 86911028
2-[2-cyanoethyl(furan-2-ylmethyl)amino]-N-(1-phenylethyl)acetamide
CID 78822968
N-(5-chloro-2-methoxyphenyl)-2-[2-cyanoethyl(furan-2-ylmethyl)amino]acetamide
CID 78823068
N-(3-chloro-4-cyanophenyl)-2-[2-cyanoethyl(furan-2-ylmethyl)amino]acetamide
CID 86910978
1-(3-chlorophenyl)-N'-(furan-2-ylmethyl)-N'-methylpropane-1,3-diamine
CID 62630263

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(3-chlorophenyl)-2-hydroxyethyl]-(furan-2-ylmethyl)amino]propanenitrile?
The IUPAC name of 3-[[2-(3-chlorophenyl)-2-hydroxyethyl]-(furan-2-ylmethyl)amino]propanenitrile (CID 3854860) is 3-[[2-(3-chlorophenyl)-2-hydroxyethyl]-(furan-2-ylmethyl)amino]propanenitrile.
What is the SMILES notation for 3-[[2-(3-chlorophenyl)-2-hydroxyethyl]-(furan-2-ylmethyl)amino]propanenitrile?
The canonical SMILES for 3-[[2-(3-chlorophenyl)-2-hydroxyethyl]-(furan-2-ylmethyl)amino]propanenitrile is N#CCCN(Cc1ccco1)CC(O)c1cccc(Cl)c1.
What is the InChIKey of 3-[[2-(3-chlorophenyl)-2-hydroxyethyl]-(furan-2-ylmethyl)amino]propanenitrile?
The InChIKey is YJBBJZLQDIAVDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2O2/c17-14-5-1-4-13(10-14)16(20)12-19(8-3-7-18)11-15-6-2-9-21-15/h1-2,4-6,9-10,16,20H,3,8,11-12H2.
What are the key properties of 3-[[2-(3-chlorophenyl)-2-hydroxyethyl]-(furan-2-ylmethyl)amino]propanenitrile?
3-[[2-(3-chlorophenyl)-2-hydroxyethyl]-(furan-2-ylmethyl)amino]propanenitrile has a molecular weight of 304.78 g/mol, XLogP of 3.38, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(3-chlorophenyl)-2-hydroxyethyl]-(furan-2-ylmethyl)amino]propanenitrile is sourced from PubChem (CID 3854860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).