4-[[[(3S)-pyrrolidin-3-yl]amino]methyl]benzonitrile

C12H15N3 — CID 86331368

IUPAC4-[[[(3S)-pyrrolidin-3-yl]amino]methyl]benzonitrile
SMILESN#Cc1ccc(CN[C@H]2CCNC2)cc1
InChIInChI=1S/C12H15N3/c13-7-10-1-3-11(4-2-10)8-15-12-5-6-14-9-12/h1-4,12,14-15H,5-6,8-9H2/t12-/m0/s1
InChIKeyLPBKJDJQTUYLAF-LBPRGKRZSA-N
MW201.27 g/mol
LogP1.01
Rot. Bonds3

About 4-[[[(3S)-pyrrolidin-3-yl]amino]methyl]benzonitrile

4-[[[(3S)-pyrrolidin-3-yl]amino]methyl]benzonitrile (PubChem CID 86331368) has the molecular formula C12H15N3 and a molecular weight of 201.27 g/mol. Its IUPAC name is 4-[[[(3S)-pyrrolidin-3-yl]amino]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[[(3S)-pyrrolidin-3-yl]amino]methyl]benzonitrile
PubChem CID86331368
Molecular FormulaC12H15N3
Molecular Weight201.27 g/mol
Exact Mass201.13
IUPAC Name4-[[[(3S)-pyrrolidin-3-yl]amino]methyl]benzonitrile
SMILESN#Cc1ccc(CN[C@H]2CCNC2)cc1
InChIInChI=1S/C12H15N3/c13-7-10-1-3-11(4-2-10)8-15-12-5-6-14-9-12/h1-4,12,14-15H,5-6,8-9H2/t12-/m0/s1
InChIKeyLPBKJDJQTUYLAF-LBPRGKRZSA-N
XLogP1.01
TPSA47.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.27
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4-aminophenyl)methyl]pyrrolidin-3-amine
CID 19853352
N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine
CID 79740953
4-[[(1-cyclopropylpiperidin-4-yl)amino]methyl]benzonitrile
CID 43747011
4-[[(3R)-pyrrolidin-3-yl]amino]benzonitrile
CID 58254788
4-[[(3-methylcyclopentyl)amino]methyl]benzonitrile
CID 64501741
N-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-amine
CID 115118837
4-[(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-ylamino)methyl]benzonitrile
CID 60678085
4-[[(1-methylazepan-4-yl)amino]methyl]benzonitrile
CID 65070687
4-[[(3-aminocyclohexyl)amino]methyl]benzonitrile
CID 79459349
4-[[(3-ethylcyclopentyl)amino]methyl]benzonitrile
CID 64501740
4-[[(1,2-dimethylpiperidin-4-yl)amino]methyl]benzonitrile
CID 79032302
N-[(4-fluorophenyl)methyl]piperidin-4-amine
CID 22386980

Frequently Asked Questions

What is the IUPAC name of 4-[[[(3S)-pyrrolidin-3-yl]amino]methyl]benzonitrile?
The IUPAC name of 4-[[[(3S)-pyrrolidin-3-yl]amino]methyl]benzonitrile (CID 86331368) is 4-[[[(3S)-pyrrolidin-3-yl]amino]methyl]benzonitrile.
What is the SMILES notation for 4-[[[(3S)-pyrrolidin-3-yl]amino]methyl]benzonitrile?
The canonical SMILES for 4-[[[(3S)-pyrrolidin-3-yl]amino]methyl]benzonitrile is N#Cc1ccc(CN[C@H]2CCNC2)cc1.
What is the InChIKey of 4-[[[(3S)-pyrrolidin-3-yl]amino]methyl]benzonitrile?
The InChIKey is LPBKJDJQTUYLAF-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H15N3/c13-7-10-1-3-11(4-2-10)8-15-12-5-6-14-9-12/h1-4,12,14-15H,5-6,8-9H2/t12-/m0/s1.
What are the key properties of 4-[[[(3S)-pyrrolidin-3-yl]amino]methyl]benzonitrile?
4-[[[(3S)-pyrrolidin-3-yl]amino]methyl]benzonitrile has a molecular weight of 201.27 g/mol, XLogP of 1.01, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(3S)-pyrrolidin-3-yl]amino]methyl]benzonitrile is sourced from PubChem (CID 86331368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).