2-chloro-4-[[(1R)-1-cyclopropylethyl]amino]benzonitrile

C12H13ClN2 — CID 93300791

IUPAC2-chloro-4-[[(1R)-1-cyclopropylethyl]amino]benzonitrile
SMILESC[C@@H](Nc1ccc(C#N)c(Cl)c1)C1CC1
InChIInChI=1S/C12H13ClN2/c1-8(9-2-3-9)15-11-5-4-10(7-14)12(13)6-11/h4-6,8-9,15H,2-3H2,1H3/t8-/m1/s1
InChIKeyZZXCOXMAGQOIRY-MRVPVSSYSA-N
MW220.70 g/mol
LogP3.42
Rot. Bonds3

About 2-chloro-4-[[(1R)-1-cyclopropylethyl]amino]benzonitrile

2-chloro-4-[[(1R)-1-cyclopropylethyl]amino]benzonitrile (PubChem CID 93300791) has the molecular formula C12H13ClN2 and a molecular weight of 220.70 g/mol. Its IUPAC name is 2-chloro-4-[[(1R)-1-cyclopropylethyl]amino]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[[(1R)-1-cyclopropylethyl]amino]benzonitrile
PubChem CID93300791
Molecular FormulaC12H13ClN2
Molecular Weight220.70 g/mol
Exact Mass220.08
IUPAC Name2-chloro-4-[[(1R)-1-cyclopropylethyl]amino]benzonitrile
SMILESC[C@@H](Nc1ccc(C#N)c(Cl)c1)C1CC1
InChIInChI=1S/C12H13ClN2/c1-8(9-2-3-9)15-11-5-4-10(7-14)12(13)6-11/h4-6,8-9,15H,2-3H2,1H3/t8-/m1/s1
InChIKeyZZXCOXMAGQOIRY-MRVPVSSYSA-N
XLogP3.42
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.70
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 104819789
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3,4-dichloro-N-(1-cyclopropylethyl)aniline
CID 43110972
4-(1-cyclohexylethylamino)benzene-1,2-dicarbonitrile
CID 107788205
2-bromo-4-(1-cyclohexylethylamino)benzonitrile
CID 107276282
2-chloro-5-[1-(1-methylpiperidin-3-yl)ethylamino]benzonitrile
CID 43686795
3-chloro-N-(1-cyclopropylethyl)-4-propan-2-yloxyaniline
CID 43727180
2-(3-chloro-4-cyanoanilino)-N-cyclopentylpropanamide
CID 43168430
2-chloro-4-[[(2R)-1-methoxypropan-2-yl]amino]benzonitrile
CID 94473129
4-chloro-2-(1-cyclopentylethylamino)benzonitrile
CID 62632984
4-[1-(4-bromophenyl)ethylamino]-2-chlorobenzonitrile
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N-[2-chloro-4-(1-cyclopropylethylamino)phenyl]acetamide
CID 43690232

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[[(1R)-1-cyclopropylethyl]amino]benzonitrile?
The IUPAC name of 2-chloro-4-[[(1R)-1-cyclopropylethyl]amino]benzonitrile (CID 93300791) is 2-chloro-4-[[(1R)-1-cyclopropylethyl]amino]benzonitrile.
What is the SMILES notation for 2-chloro-4-[[(1R)-1-cyclopropylethyl]amino]benzonitrile?
The canonical SMILES for 2-chloro-4-[[(1R)-1-cyclopropylethyl]amino]benzonitrile is C[C@@H](Nc1ccc(C#N)c(Cl)c1)C1CC1.
What is the InChIKey of 2-chloro-4-[[(1R)-1-cyclopropylethyl]amino]benzonitrile?
The InChIKey is ZZXCOXMAGQOIRY-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H13ClN2/c1-8(9-2-3-9)15-11-5-4-10(7-14)12(13)6-11/h4-6,8-9,15H,2-3H2,1H3/t8-/m1/s1.
What are the key properties of 2-chloro-4-[[(1R)-1-cyclopropylethyl]amino]benzonitrile?
2-chloro-4-[[(1R)-1-cyclopropylethyl]amino]benzonitrile has a molecular weight of 220.70 g/mol, XLogP of 3.42, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[[(1R)-1-cyclopropylethyl]amino]benzonitrile is sourced from PubChem (CID 93300791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).