1-propan-2-yl-3-(prop-2-ynylamino)pyrrolidine-3-carbonitrile

C11H17N3 — CID 62355102

IUPAC1-propan-2-yl-3-(prop-2-ynylamino)pyrrolidine-3-carbonitrile
SMILESC#CCNC1(C#N)CCN(C(C)C)C1
InChIInChI=1S/C11H17N3/c1-4-6-13-11(8-12)5-7-14(9-11)10(2)3/h1,10,13H,5-7,9H2,2-3H3
InChIKeyIHBCSJAZRIXAGK-UHFFFAOYSA-N
MW191.28 g/mol
LogP0.59
Rot. Bonds3

About 1-propan-2-yl-3-(prop-2-ynylamino)pyrrolidine-3-carbonitrile

1-propan-2-yl-3-(prop-2-ynylamino)pyrrolidine-3-carbonitrile (PubChem CID 62355102) has the molecular formula C11H17N3 and a molecular weight of 191.28 g/mol. Its IUPAC name is 1-propan-2-yl-3-(prop-2-ynylamino)pyrrolidine-3-carbonitrile.

Molecular Properties

Compound Name1-propan-2-yl-3-(prop-2-ynylamino)pyrrolidine-3-carbonitrile
PubChem CID62355102
Molecular FormulaC11H17N3
Molecular Weight191.28 g/mol
Exact Mass191.14
IUPAC Name1-propan-2-yl-3-(prop-2-ynylamino)pyrrolidine-3-carbonitrile
SMILESC#CCNC1(C#N)CCN(C(C)C)C1
InChIInChI=1S/C11H17N3/c1-4-6-13-11(8-12)5-7-14(9-11)10(2)3/h1,10,13H,5-7,9H2,2-3H3
InChIKeyIHBCSJAZRIXAGK-UHFFFAOYSA-N
XLogP0.59
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.28
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-4-(prop-2-ynylamino)azepane-4-carbonitrile
CID 65076196
8-(prop-2-ynylamino)spiro[4.5]decane-8-carbonitrile
CID 114818336
1-methyl-3-(2-methylpropylamino)pyrrolidine-3-carbonitrile
CID 62976756
1-methyl-3-(propylamino)pyrrolidine-3-carbonitrile
CID 62977512
4-anilino-1-propan-2-ylpiperidine-4-carbonitrile
CID 54886760
3-(ethylamino)-1-hydroxypyrrolidine-3-carbonitrile
CID 149448490
tert-butyl 3-cyano-3-(prop-2-ynylamino)azetidine-1-carboxylate
CID 79308050
1,1-dioxo-3-(prop-2-ynylamino)thiane-3-carbonitrile
CID 63923459
1-methyl-4-(propylamino)azepane-4-carbonitrile
CID 65075051
1-[(1-propan-2-ylpyrrolidin-3-yl)amino]cyclopropane-1-carbonitrile
CID 167501163
3-[2-(dimethylamino)ethylamino]-1-methylpyrrolidine-3-carbonitrile
CID 62977137
2,6-di(propan-2-yl)-2,6-diazaspiro[3.3]heptane;2,7-di(propan-2-yl)-2,7-diazaspiro[4.4]nonane
CID 163848476

Frequently Asked Questions

What is the IUPAC name of 1-propan-2-yl-3-(prop-2-ynylamino)pyrrolidine-3-carbonitrile?
The IUPAC name of 1-propan-2-yl-3-(prop-2-ynylamino)pyrrolidine-3-carbonitrile (CID 62355102) is 1-propan-2-yl-3-(prop-2-ynylamino)pyrrolidine-3-carbonitrile.
What is the SMILES notation for 1-propan-2-yl-3-(prop-2-ynylamino)pyrrolidine-3-carbonitrile?
The canonical SMILES for 1-propan-2-yl-3-(prop-2-ynylamino)pyrrolidine-3-carbonitrile is C#CCNC1(C#N)CCN(C(C)C)C1.
What is the InChIKey of 1-propan-2-yl-3-(prop-2-ynylamino)pyrrolidine-3-carbonitrile?
The InChIKey is IHBCSJAZRIXAGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3/c1-4-6-13-11(8-12)5-7-14(9-11)10(2)3/h1,10,13H,5-7,9H2,2-3H3.
What are the key properties of 1-propan-2-yl-3-(prop-2-ynylamino)pyrrolidine-3-carbonitrile?
1-propan-2-yl-3-(prop-2-ynylamino)pyrrolidine-3-carbonitrile has a molecular weight of 191.28 g/mol, XLogP of 0.59, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-yl-3-(prop-2-ynylamino)pyrrolidine-3-carbonitrile is sourced from PubChem (CID 62355102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).