3-methyl-2-[propan-2-yl(pyrrolidin-2-ylmethyl)amino]benzonitrile

C16H23N3 — CID 107111521

IUPAC3-methyl-2-[propan-2-yl(pyrrolidin-2-ylmethyl)amino]benzonitrile
SMILESCc1cccc(C#N)c1N(CC1CCCN1)C(C)C
InChIInChI=1S/C16H23N3/c1-12(2)19(11-15-8-5-9-18-15)16-13(3)6-4-7-14(16)10-17/h4,6-7,12,15,18H,5,8-9,11H2,1-3H3
InChIKeyVIFHBCLVKLTWEW-UHFFFAOYSA-N
MW257.38 g/mol
LogP2.83
Rot. Bonds4

About 3-methyl-2-[propan-2-yl(pyrrolidin-2-ylmethyl)amino]benzonitrile

3-methyl-2-[propan-2-yl(pyrrolidin-2-ylmethyl)amino]benzonitrile (PubChem CID 107111521) has the molecular formula C16H23N3 and a molecular weight of 257.38 g/mol. Its IUPAC name is 3-methyl-2-[propan-2-yl(pyrrolidin-2-ylmethyl)amino]benzonitrile.

Molecular Properties

Compound Name3-methyl-2-[propan-2-yl(pyrrolidin-2-ylmethyl)amino]benzonitrile
PubChem CID107111521
Molecular FormulaC16H23N3
Molecular Weight257.38 g/mol
Exact Mass257.19
IUPAC Name3-methyl-2-[propan-2-yl(pyrrolidin-2-ylmethyl)amino]benzonitrile
SMILESCc1cccc(C#N)c1N(CC1CCCN1)C(C)C
InChIInChI=1S/C16H23N3/c1-12(2)19(11-15-8-5-9-18-15)16-13(3)6-4-7-14(16)10-17/h4,6-7,12,15,18H,5,8-9,11H2,1-3H3
InChIKeyVIFHBCLVKLTWEW-UHFFFAOYSA-N
XLogP2.83
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.38
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[piperidin-2-ylmethyl(propan-2-yl)amino]pyridazine-4-carbonitrile
CID 106641449
4,6-dimethyl-2-[propan-2-yl(pyrrolidin-2-ylmethyl)amino]pyridine-3-carbonitrile
CID 106618773
3-methyl-2-[2-[(2R)-pyrrolidin-2-yl]ethylamino]benzonitrile
CID 107111505
2-bromo-3-fluoro-4-[piperidin-2-ylmethyl(propan-2-yl)amino]benzonitrile
CID 107537807
2-[1-cyclopropylethyl(methyl)amino]-3-methylbenzonitrile
CID 107106504
N-propan-2-yl-N-(pyrrolidin-2-ylmethyl)pyridin-4-amine
CID 83837370
2-[piperidin-2-ylmethyl(propan-2-yl)amino]pyrimidine-4-carbonitrile
CID 107552788
6-methyl-2-[2-methylpropyl(pyrrolidin-2-ylmethyl)amino]pyridine-3-carbonitrile
CID 106620667
2-nitro-N-propan-2-yl-N-(pyrrolidin-2-ylmethyl)aniline
CID 106619014
3-[piperidin-2-ylmethyl(propan-2-yl)amino]pyrazine-2-carbonitrile
CID 106641480
4-cyano-N-ethyl-3-methyl-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide
CID 106920662
2-methyl-4-nitro-N-(piperidin-2-ylmethyl)-N-propan-2-ylaniline
CID 106641300

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[propan-2-yl(pyrrolidin-2-ylmethyl)amino]benzonitrile?
The IUPAC name of 3-methyl-2-[propan-2-yl(pyrrolidin-2-ylmethyl)amino]benzonitrile (CID 107111521) is 3-methyl-2-[propan-2-yl(pyrrolidin-2-ylmethyl)amino]benzonitrile.
What is the SMILES notation for 3-methyl-2-[propan-2-yl(pyrrolidin-2-ylmethyl)amino]benzonitrile?
The canonical SMILES for 3-methyl-2-[propan-2-yl(pyrrolidin-2-ylmethyl)amino]benzonitrile is Cc1cccc(C#N)c1N(CC1CCCN1)C(C)C.
What is the InChIKey of 3-methyl-2-[propan-2-yl(pyrrolidin-2-ylmethyl)amino]benzonitrile?
The InChIKey is VIFHBCLVKLTWEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3/c1-12(2)19(11-15-8-5-9-18-15)16-13(3)6-4-7-14(16)10-17/h4,6-7,12,15,18H,5,8-9,11H2,1-3H3.
What are the key properties of 3-methyl-2-[propan-2-yl(pyrrolidin-2-ylmethyl)amino]benzonitrile?
3-methyl-2-[propan-2-yl(pyrrolidin-2-ylmethyl)amino]benzonitrile has a molecular weight of 257.38 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[propan-2-yl(pyrrolidin-2-ylmethyl)amino]benzonitrile is sourced from PubChem (CID 107111521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).