2-[[(2S)-heptan-2-yl]amino]cyclopentene-1-carbonitrile

C13H22N2 — CID 118579286

IUPAC2-[[(2S)-heptan-2-yl]amino]cyclopentene-1-carbonitrile
SMILESCCCCC[C@H](C)NC1=C(C#N)CCC1
InChIInChI=1S/C13H22N2/c1-3-4-5-7-11(2)15-13-9-6-8-12(13)10-14/h11,15H,3-9H2,1-2H3/t11-/m0/s1
InChIKeyUFQUACKVVNPDJI-NSHDSACASA-N
MW206.33 g/mol
LogP3.51
Rot. Bonds6

About 2-[[(2S)-heptan-2-yl]amino]cyclopentene-1-carbonitrile

2-[[(2S)-heptan-2-yl]amino]cyclopentene-1-carbonitrile (PubChem CID 118579286) has the molecular formula C13H22N2 and a molecular weight of 206.33 g/mol. Its IUPAC name is 2-[[(2S)-heptan-2-yl]amino]cyclopentene-1-carbonitrile.

Molecular Properties

Compound Name2-[[(2S)-heptan-2-yl]amino]cyclopentene-1-carbonitrile
PubChem CID118579286
Molecular FormulaC13H22N2
Molecular Weight206.33 g/mol
Exact Mass206.18
IUPAC Name2-[[(2S)-heptan-2-yl]amino]cyclopentene-1-carbonitrile
SMILESCCCCC[C@H](C)NC1=C(C#N)CCC1
InChIInChI=1S/C13H22N2/c1-3-4-5-7-11(2)15-13-9-6-8-12(13)10-14/h11,15H,3-9H2,1-2H3/t11-/m0/s1
InChIKeyUFQUACKVVNPDJI-NSHDSACASA-N
XLogP3.51
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.33
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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(2R)-6-methyl-2-pentyl-1,2,3,4-tetrahydropyridine-5-carbonitrile
CID 16737421
(2R)-2-butyl-6-methyl-1,2,3,4-tetrahydropyridine-5-carbonitrile
CID 131144047
(2R)-2-decyl-6-methyl-1,2,3,4-tetrahydropyridine-5-carbonitrile
CID 135015412
1-Aza-cyclotridecan-2-ylidenemalodinitrile
CID 601838
2-(Methylamino)cyclohexene-1-carbonitrile
CID 12251745
4-Amino-1-methyl-5-nonyl-2,5-dihydropyrrole-3-carbonitrile
CID 21537984
4,5-diethyl-2-methyl-2,3-dihydro-1H-pyrrole
CID 59163899
2,6-Dimethyl-4-pentyl-1,2-dihydropyridine-3,5-dicarbonitrile
CID 70968423
2-methyl-N-propan-2-ylcyclopenten-1-amine
CID 137483462
3-[1-(2-Aminocyclopenten-1-yl)ethylamino]propanenitrile
CID 142049199

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-heptan-2-yl]amino]cyclopentene-1-carbonitrile?
The IUPAC name of 2-[[(2S)-heptan-2-yl]amino]cyclopentene-1-carbonitrile (CID 118579286) is 2-[[(2S)-heptan-2-yl]amino]cyclopentene-1-carbonitrile.
What is the SMILES notation for 2-[[(2S)-heptan-2-yl]amino]cyclopentene-1-carbonitrile?
The canonical SMILES for 2-[[(2S)-heptan-2-yl]amino]cyclopentene-1-carbonitrile is CCCCC[C@H](C)NC1=C(C#N)CCC1.
What is the InChIKey of 2-[[(2S)-heptan-2-yl]amino]cyclopentene-1-carbonitrile?
The InChIKey is UFQUACKVVNPDJI-NSHDSACASA-N. The full InChI is InChI=1S/C13H22N2/c1-3-4-5-7-11(2)15-13-9-6-8-12(13)10-14/h11,15H,3-9H2,1-2H3/t11-/m0/s1.
What are the key properties of 2-[[(2S)-heptan-2-yl]amino]cyclopentene-1-carbonitrile?
2-[[(2S)-heptan-2-yl]amino]cyclopentene-1-carbonitrile has a molecular weight of 206.33 g/mol, XLogP of 3.51, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-heptan-2-yl]amino]cyclopentene-1-carbonitrile is sourced from PubChem (CID 118579286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).