3-[2-(ethylamino)-1-hydroxypropyl]benzonitrile

C12H16N2O — CID 115481101

IUPAC3-[2-(ethylamino)-1-hydroxypropyl]benzonitrile
SMILESCCNC(C)C(O)c1cccc(C#N)c1
InChIInChI=1S/C12H16N2O/c1-3-14-9(2)12(15)11-6-4-5-10(7-11)8-13/h4-7,9,12,14-15H,3H2,1-2H3
InChIKeyUVXZBJVRVLUNON-UHFFFAOYSA-N
MW204.27 g/mol
LogP1.59
Rot. Bonds4

About 3-[2-(ethylamino)-1-hydroxypropyl]benzonitrile

3-[2-(ethylamino)-1-hydroxypropyl]benzonitrile (PubChem CID 115481101) has the molecular formula C12H16N2O and a molecular weight of 204.27 g/mol. Its IUPAC name is 3-[2-(ethylamino)-1-hydroxypropyl]benzonitrile.

Molecular Properties

Compound Name3-[2-(ethylamino)-1-hydroxypropyl]benzonitrile
PubChem CID115481101
Molecular FormulaC12H16N2O
Molecular Weight204.27 g/mol
Exact Mass204.13
IUPAC Name3-[2-(ethylamino)-1-hydroxypropyl]benzonitrile
SMILESCCNC(C)C(O)c1cccc(C#N)c1
InChIInChI=1S/C12H16N2O/c1-3-14-9(2)12(15)11-6-4-5-10(7-11)8-13/h4-7,9,12,14-15H,3H2,1-2H3
InChIKeyUVXZBJVRVLUNON-UHFFFAOYSA-N
XLogP1.59
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[2-(ethylamino)-1-hydroxypropyl]benzonitrile 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-[(1R)-1-(ethylamino)ethyl]benzonitrile
CID 93280862
3-[(1R)-1-hydroxypropyl]benzonitrile
CID 71419733
3-[1-(cyanomethylamino)ethyl]benzonitrile
CID 130736059
3-[1-[(3-methyl-2-propan-2-ylbutyl)amino]ethyl]benzonitrile
CID 102903956
3-[1-(3-methylpentan-2-ylamino)ethyl]benzonitrile
CID 54950155
ethyl 2-amino-3-(3-cyanophenyl)-3-hydroxypropanoate
CID 66206752
3-[(1S)-1-amino-2-hydroxypropyl]benzonitrile
CID 131098129
methyl 2-bromo-3-(3-cyanophenyl)-3-hydroxypropanoate
CID 139886311
3-[4-[1-(ethylamino)ethyl]phenyl]benzonitrile
CID 54912076
N-[4-(3-cyanophenyl)-3,4-dihydroxybutyl]acetamide
CID 171882773
butane;3-pentan-2-ylbenzonitrile
CID 142253626
3-[(1S,2R)-1-amino-2-hydroxypropyl]benzonitrile;hydrochloride
CID 171267137

Frequently Asked Questions

What is the IUPAC name of 3-[2-(ethylamino)-1-hydroxypropyl]benzonitrile?
The IUPAC name of 3-[2-(ethylamino)-1-hydroxypropyl]benzonitrile (CID 115481101) is 3-[2-(ethylamino)-1-hydroxypropyl]benzonitrile.
What is the SMILES notation for 3-[2-(ethylamino)-1-hydroxypropyl]benzonitrile?
The canonical SMILES for 3-[2-(ethylamino)-1-hydroxypropyl]benzonitrile is CCNC(C)C(O)c1cccc(C#N)c1.
What is the InChIKey of 3-[2-(ethylamino)-1-hydroxypropyl]benzonitrile?
The InChIKey is UVXZBJVRVLUNON-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O/c1-3-14-9(2)12(15)11-6-4-5-10(7-11)8-13/h4-7,9,12,14-15H,3H2,1-2H3.
What are the key properties of 3-[2-(ethylamino)-1-hydroxypropyl]benzonitrile?
3-[2-(ethylamino)-1-hydroxypropyl]benzonitrile has a molecular weight of 204.27 g/mol, XLogP of 1.59, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(ethylamino)-1-hydroxypropyl]benzonitrile is sourced from PubChem (CID 115481101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).