3-chloro-4-(dicyclopropylmethylamino)benzonitrile

C14H15ClN2 — CID 63094126

IUPAC3-chloro-4-(dicyclopropylmethylamino)benzonitrile
SMILESN#Cc1ccc(NC(C2CC2)C2CC2)c(Cl)c1
InChIInChI=1S/C14H15ClN2/c15-12-7-9(8-16)1-6-13(12)17-14(10-2-3-10)11-4-5-11/h1,6-7,10-11,14,17H,2-5H2
InChIKeyPSAWUHHPQPAUSX-UHFFFAOYSA-N
MW246.74 g/mol
LogP3.81
Rot. Bonds4

About 3-chloro-4-(dicyclopropylmethylamino)benzonitrile

3-chloro-4-(dicyclopropylmethylamino)benzonitrile (PubChem CID 63094126) has the molecular formula C14H15ClN2 and a molecular weight of 246.74 g/mol. Its IUPAC name is 3-chloro-4-(dicyclopropylmethylamino)benzonitrile.

Molecular Properties

Compound Name3-chloro-4-(dicyclopropylmethylamino)benzonitrile
PubChem CID63094126
Molecular FormulaC14H15ClN2
Molecular Weight246.74 g/mol
Exact Mass246.09
IUPAC Name3-chloro-4-(dicyclopropylmethylamino)benzonitrile
SMILESN#Cc1ccc(NC(C2CC2)C2CC2)c(Cl)c1
InChIInChI=1S/C14H15ClN2/c15-12-7-9(8-16)1-6-13(12)17-14(10-2-3-10)11-4-5-11/h1,6-7,10-11,14,17H,2-5H2
InChIKeyPSAWUHHPQPAUSX-UHFFFAOYSA-N
XLogP3.81
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.74
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-amino-4-(dicyclopropylmethylamino)benzonitrile
CID 54958712
3-chloro-4-[(4-propan-2-ylcyclohexyl)amino]benzonitrile
CID 107807559
3-chloro-4-(3-methylbutan-2-ylamino)benzonitrile
CID 55180669
2-(2-chloro-4-cyanoanilino)-N-cyclopropylpropanamide
CID 113407706
3-chloro-4-(5-methylhexan-2-ylamino)benzonitrile
CID 63926297
3-chloro-4-(1,1-dimethoxypropan-2-ylamino)benzonitrile
CID 107807565
N-(2-chloro-4-cyanophenyl)cyclopropanesulfonamide
CID 104693388
4-[(4-aminocyclohexyl)amino]-3-chlorobenzonitrile
CID 63092581
4-chloro-3-(1-cyclopropylbutylamino)benzonitrile
CID 114275946
3-chloro-4-[1-(3,4-dichlorophenyl)ethylamino]benzonitrile
CID 107807205
3-chloro-4-(4-hydroxybutan-2-ylamino)benzonitrile
CID 83176852
4-(8-azabicyclo[3.2.1]octan-3-ylamino)-3-chlorobenzonitrile
CID 63092937

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(dicyclopropylmethylamino)benzonitrile?
The IUPAC name of 3-chloro-4-(dicyclopropylmethylamino)benzonitrile (CID 63094126) is 3-chloro-4-(dicyclopropylmethylamino)benzonitrile.
What is the SMILES notation for 3-chloro-4-(dicyclopropylmethylamino)benzonitrile?
The canonical SMILES for 3-chloro-4-(dicyclopropylmethylamino)benzonitrile is N#Cc1ccc(NC(C2CC2)C2CC2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-(dicyclopropylmethylamino)benzonitrile?
The InChIKey is PSAWUHHPQPAUSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2/c15-12-7-9(8-16)1-6-13(12)17-14(10-2-3-10)11-4-5-11/h1,6-7,10-11,14,17H,2-5H2.
What are the key properties of 3-chloro-4-(dicyclopropylmethylamino)benzonitrile?
3-chloro-4-(dicyclopropylmethylamino)benzonitrile has a molecular weight of 246.74 g/mol, XLogP of 3.81, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(dicyclopropylmethylamino)benzonitrile is sourced from PubChem (CID 63094126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).