4-[(1-cyclopropylpyrrolidin-3-yl)methylamino]-3-methylbenzonitrile

C16H21N3 — CID 54934509

IUPAC4-[(1-cyclopropylpyrrolidin-3-yl)methylamino]-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1NCC1CCN(C2CC2)C1
InChIInChI=1S/C16H21N3/c1-12-8-13(9-17)2-5-16(12)18-10-14-6-7-19(11-14)15-3-4-15/h2,5,8,14-15,18H,3-4,6-7,10-11H2,1H3
InChIKeyXVKQACFBACGZTC-UHFFFAOYSA-N
MW255.36 g/mol
LogP2.76
Rot. Bonds4

About 4-[(1-cyclopropylpyrrolidin-3-yl)methylamino]-3-methylbenzonitrile

4-[(1-cyclopropylpyrrolidin-3-yl)methylamino]-3-methylbenzonitrile (PubChem CID 54934509) has the molecular formula C16H21N3 and a molecular weight of 255.36 g/mol. Its IUPAC name is 4-[(1-cyclopropylpyrrolidin-3-yl)methylamino]-3-methylbenzonitrile.

Molecular Properties

Compound Name4-[(1-cyclopropylpyrrolidin-3-yl)methylamino]-3-methylbenzonitrile
PubChem CID54934509
Molecular FormulaC16H21N3
Molecular Weight255.36 g/mol
Exact Mass255.17
IUPAC Name4-[(1-cyclopropylpyrrolidin-3-yl)methylamino]-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1NCC1CCN(C2CC2)C1
InChIInChI=1S/C16H21N3/c1-12-8-13(9-17)2-5-16(12)18-10-14-6-7-19(11-14)15-3-4-15/h2,5,8,14-15,18H,3-4,6-7,10-11H2,1H3
InChIKeyXVKQACFBACGZTC-UHFFFAOYSA-N
XLogP2.76
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-2-[(1-cyclopropylpyrrolidin-3-yl)methylamino]benzonitrile
CID 114905244
2-[(1-cyclopropylpyrrolidin-3-yl)methylamino]-3-methylbenzonitrile
CID 107111087
3-bromo-4-[(1-methylpyrrolidin-3-yl)methylamino]benzonitrile
CID 82798004
4-[(1-ethylpyrrolidin-2-yl)methylamino]-3-methylbenzonitrile
CID 60930598
N-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-methylquinolin-4-amine
CID 60858147
3-methyl-4-(2,2,2-trifluoroethylamino)benzonitrile
CID 60930131
3-[(1-cyclopropylpyrrolidin-3-yl)methylamino]pyridazine-4-carbonitrile
CID 80515476
5-[(1-cyclopropylpyrrolidin-3-yl)methylamino]-1,3-dimethylpyrazole-4-carbonitrile
CID 63757160
4-[3-(cyclopropylamino)propylamino]-3-methylbenzonitrile
CID 54934036
3-methyl-4-[(3S)-3-(methylaminomethyl)piperidin-1-yl]sulfonylbenzonitrile
CID 124678602
4-(cyclobutylmethylamino)-3-methoxybenzonitrile
CID 104843580
3-[(4-tert-butylcyclohexyl)methylamino]-4-methylbenzonitrile
CID 104575046

Frequently Asked Questions

What is the IUPAC name of 4-[(1-cyclopropylpyrrolidin-3-yl)methylamino]-3-methylbenzonitrile?
The IUPAC name of 4-[(1-cyclopropylpyrrolidin-3-yl)methylamino]-3-methylbenzonitrile (CID 54934509) is 4-[(1-cyclopropylpyrrolidin-3-yl)methylamino]-3-methylbenzonitrile.
What is the SMILES notation for 4-[(1-cyclopropylpyrrolidin-3-yl)methylamino]-3-methylbenzonitrile?
The canonical SMILES for 4-[(1-cyclopropylpyrrolidin-3-yl)methylamino]-3-methylbenzonitrile is Cc1cc(C#N)ccc1NCC1CCN(C2CC2)C1.
What is the InChIKey of 4-[(1-cyclopropylpyrrolidin-3-yl)methylamino]-3-methylbenzonitrile?
The InChIKey is XVKQACFBACGZTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3/c1-12-8-13(9-17)2-5-16(12)18-10-14-6-7-19(11-14)15-3-4-15/h2,5,8,14-15,18H,3-4,6-7,10-11H2,1H3.
What are the key properties of 4-[(1-cyclopropylpyrrolidin-3-yl)methylamino]-3-methylbenzonitrile?
4-[(1-cyclopropylpyrrolidin-3-yl)methylamino]-3-methylbenzonitrile has a molecular weight of 255.36 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-cyclopropylpyrrolidin-3-yl)methylamino]-3-methylbenzonitrile is sourced from PubChem (CID 54934509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).