4-amino-1-butan-2-yl-5-[(4-chlorophenyl)methyl]pyrrole-2-carbonitrile

C16H18ClN3 — CID 133168334

IUPAC4-amino-1-butan-2-yl-5-[(4-chlorophenyl)methyl]pyrrole-2-carbonitrile
SMILESCCC(C)n1c(C#N)cc(N)c1Cc1ccc(Cl)cc1
InChIInChI=1S/C16H18ClN3/c1-3-11(2)20-14(10-18)9-15(19)16(20)8-12-4-6-13(17)7-5-12/h4-7,9,11H,3,8,19H2,1-2H3
InChIKeySVLAVVYQYQDEFH-UHFFFAOYSA-N
MW287.79 g/mol
LogP4.16
Rot. Bonds4

About 4-amino-1-butan-2-yl-5-[(4-chlorophenyl)methyl]pyrrole-2-carbonitrile

4-amino-1-butan-2-yl-5-[(4-chlorophenyl)methyl]pyrrole-2-carbonitrile (PubChem CID 133168334) has the molecular formula C16H18ClN3 and a molecular weight of 287.79 g/mol. Its IUPAC name is 4-amino-1-butan-2-yl-5-[(4-chlorophenyl)methyl]pyrrole-2-carbonitrile.

Molecular Properties

Compound Name4-amino-1-butan-2-yl-5-[(4-chlorophenyl)methyl]pyrrole-2-carbonitrile
PubChem CID133168334
Molecular FormulaC16H18ClN3
Molecular Weight287.79 g/mol
Exact Mass287.12
IUPAC Name4-amino-1-butan-2-yl-5-[(4-chlorophenyl)methyl]pyrrole-2-carbonitrile
SMILESCCC(C)n1c(C#N)cc(N)c1Cc1ccc(Cl)cc1
InChIInChI=1S/C16H18ClN3/c1-3-11(2)20-14(10-18)9-15(19)16(20)8-12-4-6-13(17)7-5-12/h4-7,9,11H,3,8,19H2,1-2H3
InChIKeySVLAVVYQYQDEFH-UHFFFAOYSA-N
XLogP4.16
TPSA54.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.79
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-amino-5-[(4-chlorophenyl)methyl]-1-(2-methoxyethyl)pyrrole-2-carbonitrile
CID 100767755
4-amino-1-butan-2-yl-5-[(2-methylpropan-2-yl)oxy]pyrrole-2-carbonitrile
CID 133168442
4-amino-5-[(4-chlorophenyl)methyl]-1-[2-(4-methoxyphenoxy)ethyl]pyrrole-2-carbonitrile
CID 100769931
4-amino-1-[(2R)-butan-2-yl]-5-(2-methoxyethoxy)pyrrole-2-carbonitrile
CID 100772757
4-amino-5-[(4-chlorophenyl)methyl]-1-(2-oxo-2-pyrrolidin-1-ylethyl)pyrrole-2-carbonitrile
CID 100768781
4-amino-1-butan-2-yl-5-(3-methoxy-3-methylbutoxy)pyrrole-2-carbonitrile
CID 133168473
4-amino-1-[(2S)-butan-2-yl]-5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]pyrrole-2-carbonitrile
CID 125062339
methyl 4-(3-amino-1-butan-2-yl-5-cyanopyrrol-2-yl)oxybenzoate
CID 133168503
2-[3-amino-5-cyano-2-[(4-methylphenyl)methyl]pyrrol-1-yl]-N-propan-2-ylacetamide
CID 100768697
4-amino-5-[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]-1-[(2S)-butan-2-yl]pyrrole-2-carbonitrile
CID 100771845
5-amino-3-[(4-chlorophenyl)methyl]-1-propylpyrazole-4-carbonitrile
CID 100762129
4-amino-1-[2-(4-chlorophenoxy)ethyl]-5-pentylpyrrole-2-carbonitrile
CID 100770010

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-butan-2-yl-5-[(4-chlorophenyl)methyl]pyrrole-2-carbonitrile?
The IUPAC name of 4-amino-1-butan-2-yl-5-[(4-chlorophenyl)methyl]pyrrole-2-carbonitrile (CID 133168334) is 4-amino-1-butan-2-yl-5-[(4-chlorophenyl)methyl]pyrrole-2-carbonitrile.
What is the SMILES notation for 4-amino-1-butan-2-yl-5-[(4-chlorophenyl)methyl]pyrrole-2-carbonitrile?
The canonical SMILES for 4-amino-1-butan-2-yl-5-[(4-chlorophenyl)methyl]pyrrole-2-carbonitrile is CCC(C)n1c(C#N)cc(N)c1Cc1ccc(Cl)cc1.
What is the InChIKey of 4-amino-1-butan-2-yl-5-[(4-chlorophenyl)methyl]pyrrole-2-carbonitrile?
The InChIKey is SVLAVVYQYQDEFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3/c1-3-11(2)20-14(10-18)9-15(19)16(20)8-12-4-6-13(17)7-5-12/h4-7,9,11H,3,8,19H2,1-2H3.
What are the key properties of 4-amino-1-butan-2-yl-5-[(4-chlorophenyl)methyl]pyrrole-2-carbonitrile?
4-amino-1-butan-2-yl-5-[(4-chlorophenyl)methyl]pyrrole-2-carbonitrile has a molecular weight of 287.79 g/mol, XLogP of 4.16, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-butan-2-yl-5-[(4-chlorophenyl)methyl]pyrrole-2-carbonitrile is sourced from PubChem (CID 133168334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).