3-[cyclopropylmethyl(prop-2-ynyl)amino]benzonitrile

C14H14N2 — CID 102817034

IUPAC3-[cyclopropylmethyl(prop-2-ynyl)amino]benzonitrile
SMILESC#CCN(CC1CC1)c1cccc(C#N)c1
InChIInChI=1S/C14H14N2/c1-2-8-16(11-12-6-7-12)14-5-3-4-13(9-14)10-15/h1,3-5,9,12H,6-8,11H2
InChIKeyHBUIVOJEKZLISS-UHFFFAOYSA-N
MW210.28 g/mol
LogP2.41
Rot. Bonds4

About 3-[cyclopropylmethyl(prop-2-ynyl)amino]benzonitrile

3-[cyclopropylmethyl(prop-2-ynyl)amino]benzonitrile (PubChem CID 102817034) has the molecular formula C14H14N2 and a molecular weight of 210.28 g/mol. Its IUPAC name is 3-[cyclopropylmethyl(prop-2-ynyl)amino]benzonitrile.

Molecular Properties

Compound Name3-[cyclopropylmethyl(prop-2-ynyl)amino]benzonitrile
PubChem CID102817034
Molecular FormulaC14H14N2
Molecular Weight210.28 g/mol
Exact Mass210.12
IUPAC Name3-[cyclopropylmethyl(prop-2-ynyl)amino]benzonitrile
SMILESC#CCN(CC1CC1)c1cccc(C#N)c1
InChIInChI=1S/C14H14N2/c1-2-8-16(11-12-6-7-12)14-5-3-4-13(9-14)10-15/h1,3-5,9,12H,6-8,11H2
InChIKeyHBUIVOJEKZLISS-UHFFFAOYSA-N
XLogP2.41
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.28
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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3-[aminomethyl(methyl)amino]benzonitrile;ethylcyclopropane
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3-[[cyclopropylmethyl(methyl)amino]methyl]benzonitrile
CID 47053990
3-[cyclopropyl(2,2,2-trifluoroethyl)amino]benzonitrile
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3-[bis(trimethylsilyl)amino]benzonitrile
CID 66602819
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CID 122156861
3-[[methyl(piperidin-4-ylmethyl)amino]methyl]benzonitrile
CID 79707092
4-[cyclopropyl(cyclopropylmethyl)amino]-3-fluorobenzonitrile
CID 64520153
N-(cyclopropylmethyl)-2,6-difluoro-N-prop-2-ynylbenzamide
CID 115532787
3-[3-cyano-N-(2-pyrrolidin-1-ylethyl)anilino]propanoic acid
CID 82319736
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CID 102898003

Frequently Asked Questions

What is the IUPAC name of 3-[cyclopropylmethyl(prop-2-ynyl)amino]benzonitrile?
The IUPAC name of 3-[cyclopropylmethyl(prop-2-ynyl)amino]benzonitrile (CID 102817034) is 3-[cyclopropylmethyl(prop-2-ynyl)amino]benzonitrile.
What is the SMILES notation for 3-[cyclopropylmethyl(prop-2-ynyl)amino]benzonitrile?
The canonical SMILES for 3-[cyclopropylmethyl(prop-2-ynyl)amino]benzonitrile is C#CCN(CC1CC1)c1cccc(C#N)c1.
What is the InChIKey of 3-[cyclopropylmethyl(prop-2-ynyl)amino]benzonitrile?
The InChIKey is HBUIVOJEKZLISS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2/c1-2-8-16(11-12-6-7-12)14-5-3-4-13(9-14)10-15/h1,3-5,9,12H,6-8,11H2.
What are the key properties of 3-[cyclopropylmethyl(prop-2-ynyl)amino]benzonitrile?
3-[cyclopropylmethyl(prop-2-ynyl)amino]benzonitrile has a molecular weight of 210.28 g/mol, XLogP of 2.41, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclopropylmethyl(prop-2-ynyl)amino]benzonitrile is sourced from PubChem (CID 102817034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).