2-[2-(aminomethyl)pyrrolidin-1-yl]butanenitrile

C9H17N3 — CID 115312740

IUPAC2-[2-(aminomethyl)pyrrolidin-1-yl]butanenitrile
SMILESCCC(C#N)N1CCCC1CN
InChIInChI=1S/C9H17N3/c1-2-8(6-10)12-5-3-4-9(12)7-11/h8-9H,2-5,7,11H2,1H3
InChIKeyMMDNJINSIDLCKE-UHFFFAOYSA-N
MW167.26 g/mol
LogP0.71
Rot. Bonds3

About 2-[2-(aminomethyl)pyrrolidin-1-yl]butanenitrile

2-[2-(aminomethyl)pyrrolidin-1-yl]butanenitrile (PubChem CID 115312740) has the molecular formula C9H17N3 and a molecular weight of 167.26 g/mol. Its IUPAC name is 2-[2-(aminomethyl)pyrrolidin-1-yl]butanenitrile.

Molecular Properties

Compound Name2-[2-(aminomethyl)pyrrolidin-1-yl]butanenitrile
PubChem CID115312740
Molecular FormulaC9H17N3
Molecular Weight167.26 g/mol
Exact Mass167.14
IUPAC Name2-[2-(aminomethyl)pyrrolidin-1-yl]butanenitrile
SMILESCCC(C#N)N1CCCC1CN
InChIInChI=1S/C9H17N3/c1-2-8(6-10)12-5-3-4-9(12)7-11/h8-9H,2-5,7,11H2,1H3
InChIKeyMMDNJINSIDLCKE-UHFFFAOYSA-N
XLogP0.71
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.26
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-[(propan-2-ylamino)methyl]piperidin-1-yl]butanenitrile
CID 63848896
2-[2-(aminomethyl)-4-ethylpiperidin-1-yl]butanenitrile
CID 103353322
3-[2-(aminomethyl)pyrrolidin-1-yl]pentanenitrile
CID 115312813
(1-propan-2-ylpyrrolidin-2-yl)methanamine
CID 2762717
2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)butanenitrile
CID 55207107
[1-(1-cyclopropylpropyl)pyrrolidin-2-yl]methanamine
CID 115311763
[(2S)-1-propan-2-ylpyrrolidin-2-yl]methanamine;hydrochloride
CID 156593878
methyl 2-[1-(1-cyanopropyl)piperidin-2-yl]acetate
CID 62027711
2-(4-amino-2-methylpiperidin-1-yl)butanenitrile
CID 115313000
2-[(3R)-3-aminopiperidin-1-yl]butanenitrile
CID 102985382
[1-(1-phenylpropyl)pyrrolidin-2-yl]methanamine
CID 115311606
[1-[1-(oxolan-2-yl)ethyl]pyrrolidin-2-yl]methanamine
CID 130577654

Frequently Asked Questions

What is the IUPAC name of 2-[2-(aminomethyl)pyrrolidin-1-yl]butanenitrile?
The IUPAC name of 2-[2-(aminomethyl)pyrrolidin-1-yl]butanenitrile (CID 115312740) is 2-[2-(aminomethyl)pyrrolidin-1-yl]butanenitrile.
What is the SMILES notation for 2-[2-(aminomethyl)pyrrolidin-1-yl]butanenitrile?
The canonical SMILES for 2-[2-(aminomethyl)pyrrolidin-1-yl]butanenitrile is CCC(C#N)N1CCCC1CN.
What is the InChIKey of 2-[2-(aminomethyl)pyrrolidin-1-yl]butanenitrile?
The InChIKey is MMDNJINSIDLCKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3/c1-2-8(6-10)12-5-3-4-9(12)7-11/h8-9H,2-5,7,11H2,1H3.
What are the key properties of 2-[2-(aminomethyl)pyrrolidin-1-yl]butanenitrile?
2-[2-(aminomethyl)pyrrolidin-1-yl]butanenitrile has a molecular weight of 167.26 g/mol, XLogP of 0.71, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(aminomethyl)pyrrolidin-1-yl]butanenitrile is sourced from PubChem (CID 115312740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).