2-chloro-5-(1-pyrrolidin-2-ylpropan-2-ylamino)benzonitrile

C14H18ClN3 — CID 79541140

IUPAC2-chloro-5-(1-pyrrolidin-2-ylpropan-2-ylamino)benzonitrile
SMILESCC(CC1CCCN1)Nc1ccc(Cl)c(C#N)c1
InChIInChI=1S/C14H18ClN3/c1-10(7-12-3-2-6-17-12)18-13-4-5-14(15)11(8-13)9-16/h4-5,8,10,12,17-18H,2-3,6-7H2,1H3
InChIKeyAIEQQHZWAZWJIB-UHFFFAOYSA-N
MW263.77 g/mol
LogP3.15
Rot. Bonds4

About 2-chloro-5-(1-pyrrolidin-2-ylpropan-2-ylamino)benzonitrile

2-chloro-5-(1-pyrrolidin-2-ylpropan-2-ylamino)benzonitrile (PubChem CID 79541140) has the molecular formula C14H18ClN3 and a molecular weight of 263.77 g/mol. Its IUPAC name is 2-chloro-5-(1-pyrrolidin-2-ylpropan-2-ylamino)benzonitrile.

Molecular Properties

Compound Name2-chloro-5-(1-pyrrolidin-2-ylpropan-2-ylamino)benzonitrile
PubChem CID79541140
Molecular FormulaC14H18ClN3
Molecular Weight263.77 g/mol
Exact Mass263.12
IUPAC Name2-chloro-5-(1-pyrrolidin-2-ylpropan-2-ylamino)benzonitrile
SMILESCC(CC1CCCN1)Nc1ccc(Cl)c(C#N)c1
InChIInChI=1S/C14H18ClN3/c1-10(7-12-3-2-6-17-12)18-13-4-5-14(15)11(8-13)9-16/h4-5,8,10,12,17-18H,2-3,6-7H2,1H3
InChIKeyAIEQQHZWAZWJIB-UHFFFAOYSA-N
XLogP3.15
TPSA47.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.77
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(1-pyrrolidin-2-ylpropan-2-ylamino)benzene-1,2-dicarbonitrile
CID 107788363
3-chloro-4-methyl-N-(1-piperidin-2-ylpropan-2-yl)aniline
CID 79549743
4-propan-2-yl-N-(1-pyrrolidin-2-ylpropan-2-yl)aniline
CID 79541004
2-chloro-5-fluoro-N-(1-pyrrolidin-2-ylpropan-2-yl)aniline
CID 107527335
5-bromo-2-(1-pyrrolidin-2-ylpropan-2-ylamino)benzonitrile
CID 82707999
N-[1-(azepan-2-yl)propan-2-yl]-4-chloroaniline
CID 79553516
4-bromo-3-fluoro-N-(1-pyrrolidin-2-ylpropan-2-yl)aniline
CID 79540717
N-[4-chloro-3-(1-pyrrolidin-2-ylpropan-2-ylamino)phenyl]methanesulfonamide
CID 79537742
3-bromo-N-(1-pyrrolidin-2-ylpropan-2-yl)aniline
CID 79540116
2-methyl-N-(1-pyrrolidin-2-ylpropan-2-yl)-3H-benzimidazol-5-amine
CID 79540408
3-methoxy-2-(1-pyrrolidin-2-ylpropan-2-ylamino)benzonitrile
CID 107466869
N-methyl-4-(1-pyrrolidin-2-ylpropan-2-ylamino)benzamide
CID 79540902

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-(1-pyrrolidin-2-ylpropan-2-ylamino)benzonitrile?
The IUPAC name of 2-chloro-5-(1-pyrrolidin-2-ylpropan-2-ylamino)benzonitrile (CID 79541140) is 2-chloro-5-(1-pyrrolidin-2-ylpropan-2-ylamino)benzonitrile.
What is the SMILES notation for 2-chloro-5-(1-pyrrolidin-2-ylpropan-2-ylamino)benzonitrile?
The canonical SMILES for 2-chloro-5-(1-pyrrolidin-2-ylpropan-2-ylamino)benzonitrile is CC(CC1CCCN1)Nc1ccc(Cl)c(C#N)c1.
What is the InChIKey of 2-chloro-5-(1-pyrrolidin-2-ylpropan-2-ylamino)benzonitrile?
The InChIKey is AIEQQHZWAZWJIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3/c1-10(7-12-3-2-6-17-12)18-13-4-5-14(15)11(8-13)9-16/h4-5,8,10,12,17-18H,2-3,6-7H2,1H3.
What are the key properties of 2-chloro-5-(1-pyrrolidin-2-ylpropan-2-ylamino)benzonitrile?
2-chloro-5-(1-pyrrolidin-2-ylpropan-2-ylamino)benzonitrile has a molecular weight of 263.77 g/mol, XLogP of 3.15, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-(1-pyrrolidin-2-ylpropan-2-ylamino)benzonitrile is sourced from PubChem (CID 79541140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).