3-[cyclopentyl(ethyl)amino]-1-(propan-2-ylamino)cyclohexane-1-carbonitrile

C17H31N3 — CID 79624977

IUPAC3-[cyclopentyl(ethyl)amino]-1-(propan-2-ylamino)cyclohexane-1-carbonitrile
SMILESCCN(C1CCCC1)C1CCCC(C#N)(NC(C)C)C1
InChIInChI=1S/C17H31N3/c1-4-20(15-8-5-6-9-15)16-10-7-11-17(12-16,13-18)19-14(2)3/h14-16,19H,4-12H2,1-3H3
InChIKeyGVCGUCKGTPLQII-UHFFFAOYSA-N
MW277.46 g/mol
LogP3.45
Rot. Bonds5

About 3-[cyclopentyl(ethyl)amino]-1-(propan-2-ylamino)cyclohexane-1-carbonitrile

3-[cyclopentyl(ethyl)amino]-1-(propan-2-ylamino)cyclohexane-1-carbonitrile (PubChem CID 79624977) has the molecular formula C17H31N3 and a molecular weight of 277.46 g/mol. Its IUPAC name is 3-[cyclopentyl(ethyl)amino]-1-(propan-2-ylamino)cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name3-[cyclopentyl(ethyl)amino]-1-(propan-2-ylamino)cyclohexane-1-carbonitrile
PubChem CID79624977
Molecular FormulaC17H31N3
Molecular Weight277.46 g/mol
Exact Mass277.25
IUPAC Name3-[cyclopentyl(ethyl)amino]-1-(propan-2-ylamino)cyclohexane-1-carbonitrile
SMILESCCN(C1CCCC1)C1CCCC(C#N)(NC(C)C)C1
InChIInChI=1S/C17H31N3/c1-4-20(15-8-5-6-9-15)16-10-7-11-17(12-16,13-18)19-14(2)3/h14-16,19H,4-12H2,1-3H3
InChIKeyGVCGUCKGTPLQII-UHFFFAOYSA-N
XLogP3.45
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.46
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[cyclopentyl(ethyl)amino]-1-(propan-2-ylamino)cyclohexane-1-carbonitrile?
The IUPAC name of 3-[cyclopentyl(ethyl)amino]-1-(propan-2-ylamino)cyclohexane-1-carbonitrile (CID 79624977) is 3-[cyclopentyl(ethyl)amino]-1-(propan-2-ylamino)cyclohexane-1-carbonitrile.
What is the SMILES notation for 3-[cyclopentyl(ethyl)amino]-1-(propan-2-ylamino)cyclohexane-1-carbonitrile?
The canonical SMILES for 3-[cyclopentyl(ethyl)amino]-1-(propan-2-ylamino)cyclohexane-1-carbonitrile is CCN(C1CCCC1)C1CCCC(C#N)(NC(C)C)C1.
What is the InChIKey of 3-[cyclopentyl(ethyl)amino]-1-(propan-2-ylamino)cyclohexane-1-carbonitrile?
The InChIKey is GVCGUCKGTPLQII-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N3/c1-4-20(15-8-5-6-9-15)16-10-7-11-17(12-16,13-18)19-14(2)3/h14-16,19H,4-12H2,1-3H3.
What are the key properties of 3-[cyclopentyl(ethyl)amino]-1-(propan-2-ylamino)cyclohexane-1-carbonitrile?
3-[cyclopentyl(ethyl)amino]-1-(propan-2-ylamino)cyclohexane-1-carbonitrile has a molecular weight of 277.46 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclopentyl(ethyl)amino]-1-(propan-2-ylamino)cyclohexane-1-carbonitrile is sourced from PubChem (CID 79624977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).