4-[cyclopropyl(2-hydroxyethyl)amino]-3-methylbenzonitrile

C13H16N2O — CID 61145884

IUPAC4-[cyclopropyl(2-hydroxyethyl)amino]-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1N(CCO)C1CC1
InChIInChI=1S/C13H16N2O/c1-10-8-11(9-14)2-5-13(10)15(6-7-16)12-3-4-12/h2,5,8,12,16H,3-4,6-7H2,1H3
InChIKeyKLVUKYCDAJQJAU-UHFFFAOYSA-N
MW216.28 g/mol
LogP1.83
Rot. Bonds4

About 4-[cyclopropyl(2-hydroxyethyl)amino]-3-methylbenzonitrile

4-[cyclopropyl(2-hydroxyethyl)amino]-3-methylbenzonitrile (PubChem CID 61145884) has the molecular formula C13H16N2O and a molecular weight of 216.28 g/mol. Its IUPAC name is 4-[cyclopropyl(2-hydroxyethyl)amino]-3-methylbenzonitrile.

Molecular Properties

Compound Name4-[cyclopropyl(2-hydroxyethyl)amino]-3-methylbenzonitrile
PubChem CID61145884
Molecular FormulaC13H16N2O
Molecular Weight216.28 g/mol
Exact Mass216.13
IUPAC Name4-[cyclopropyl(2-hydroxyethyl)amino]-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1N(CCO)C1CC1
InChIInChI=1S/C13H16N2O/c1-10-8-11(9-14)2-5-13(10)15(6-7-16)12-3-4-12/h2,5,8,12,16H,3-4,6-7H2,1H3
InChIKeyKLVUKYCDAJQJAU-UHFFFAOYSA-N
XLogP1.83
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[cyclopropyl(2,2,2-trifluoroethyl)amino]-3-methylbenzonitrile
CID 55008751
2-[N-cyclopropyl-2-methyl-4-(methylaminomethyl)anilino]ethanol
CID 62123664
4-[cyclopropyl(methyl)amino]-3-methylbenzonitrile
CID 60928920
4-[cyclobutyl(3-hydroxypropyl)amino]-3-fluorobenzonitrile
CID 102846700
4-[cyclobutyl(2-hydroxyethyl)amino]-3-methylbenzoic acid
CID 102863218
4-[cyclopropyl(2-hydroxyethyl)amino]-3-methylbenzenecarboximidamide
CID 54995198
3-methyl-4-[methyl-(2-methylcyclohexyl)amino]benzonitrile
CID 55194796
3-[cyclobutyl(3-hydroxypropyl)amino]-4-[(1S)-1-hydroxyethyl]benzonitrile
CID 102864207
3-bromo-4-[cyclopropyl(ethyl)amino]benzonitrile
CID 82797601
ethyl 2-(2-chloro-4-cyano-N-cyclopropylanilino)acetate
CID 63092793
[4-[cyclopropyl(2-methoxyethyl)amino]-3-methylphenyl]methanol
CID 55040023
2-[5-bromo-N-cyclopropyl-2-(methylaminomethyl)anilino]ethanol
CID 54994722

Frequently Asked Questions

What is the IUPAC name of 4-[cyclopropyl(2-hydroxyethyl)amino]-3-methylbenzonitrile?
The IUPAC name of 4-[cyclopropyl(2-hydroxyethyl)amino]-3-methylbenzonitrile (CID 61145884) is 4-[cyclopropyl(2-hydroxyethyl)amino]-3-methylbenzonitrile.
What is the SMILES notation for 4-[cyclopropyl(2-hydroxyethyl)amino]-3-methylbenzonitrile?
The canonical SMILES for 4-[cyclopropyl(2-hydroxyethyl)amino]-3-methylbenzonitrile is Cc1cc(C#N)ccc1N(CCO)C1CC1.
What is the InChIKey of 4-[cyclopropyl(2-hydroxyethyl)amino]-3-methylbenzonitrile?
The InChIKey is KLVUKYCDAJQJAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O/c1-10-8-11(9-14)2-5-13(10)15(6-7-16)12-3-4-12/h2,5,8,12,16H,3-4,6-7H2,1H3.
What are the key properties of 4-[cyclopropyl(2-hydroxyethyl)amino]-3-methylbenzonitrile?
4-[cyclopropyl(2-hydroxyethyl)amino]-3-methylbenzonitrile has a molecular weight of 216.28 g/mol, XLogP of 1.83, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[cyclopropyl(2-hydroxyethyl)amino]-3-methylbenzonitrile is sourced from PubChem (CID 61145884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).