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

C17H33N3 — CID 79625824

IUPAC3-[ethyl(2-methylbutyl)amino]-1-(propan-2-ylamino)cyclohexane-1-carbonitrile
SMILESCCC(C)CN(CC)C1CCCC(C#N)(NC(C)C)C1
InChIInChI=1S/C17H33N3/c1-6-15(5)12-20(7-2)16-9-8-10-17(11-16,13-18)19-14(3)4/h14-16,19H,6-12H2,1-5H3
InChIKeyZOYMWWQUNLQLBB-UHFFFAOYSA-N
MW279.47 g/mol
LogP3.56
Rot. Bonds7

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

3-[ethyl(2-methylbutyl)amino]-1-(propan-2-ylamino)cyclohexane-1-carbonitrile (PubChem CID 79625824) has the molecular formula C17H33N3 and a molecular weight of 279.47 g/mol. Its IUPAC name is 3-[ethyl(2-methylbutyl)amino]-1-(propan-2-ylamino)cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name3-[ethyl(2-methylbutyl)amino]-1-(propan-2-ylamino)cyclohexane-1-carbonitrile
PubChem CID79625824
Molecular FormulaC17H33N3
Molecular Weight279.47 g/mol
Exact Mass279.27
IUPAC Name3-[ethyl(2-methylbutyl)amino]-1-(propan-2-ylamino)cyclohexane-1-carbonitrile
SMILESCCC(C)CN(CC)C1CCCC(C#N)(NC(C)C)C1
InChIInChI=1S/C17H33N3/c1-6-15(5)12-20(7-2)16-9-8-10-17(11-16,13-18)19-14(3)4/h14-16,19H,6-12H2,1-5H3
InChIKeyZOYMWWQUNLQLBB-UHFFFAOYSA-N
XLogP3.56
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.47
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[ethyl(2-methylbutyl)amino]-1-(propan-2-ylamino)cyclopentane-1-carbonitrile
CID 79639608
3-[cyclopropylmethyl(ethyl)amino]-1-(propan-2-ylamino)cyclohexane-1-carbonitrile
CID 79625000
3-[cyclopentyl(ethyl)amino]-1-(propan-2-ylamino)cyclohexane-1-carbonitrile
CID 79624977
3-[butan-2-yl(butyl)amino]-1-(propan-2-ylamino)cyclohexane-1-carbonitrile
CID 79628235
3-[methyl(pentan-2-yl)amino]-1-(propan-2-ylamino)cyclopentane-1-carbonitrile
CID 79638696
1-(ethylamino)-3-[ethyl(2-ethylbutyl)amino]cyclopentane-1-carbonitrile
CID 79639672
3-[2-(dimethylamino)ethyl-propylamino]-1-(propan-2-ylamino)cyclopentane-1-carbonitrile
CID 79640038
3-[2-ethoxyethyl(methyl)amino]-1-(propan-2-ylamino)cyclohexane-1-carbonitrile
CID 81061358
[1-amino-3-[ethyl(2-methylbutyl)amino]cyclohexyl]methanol
CID 79640962
3-[ethyl(2,2,2-trifluoroethyl)amino]-1-(methylamino)cyclohexane-1-carbonitrile
CID 79625197
3-[butyl(methyl)amino]-1-(propan-2-ylamino)cyclopentane-1-carbonitrile
CID 79638527
3-[2-(dimethylamino)ethyl-(2-methylpropyl)amino]-1-(ethylamino)cyclohexane-1-carbonitrile
CID 79626199

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl(2-methylbutyl)amino]-1-(propan-2-ylamino)cyclohexane-1-carbonitrile?
The IUPAC name of 3-[ethyl(2-methylbutyl)amino]-1-(propan-2-ylamino)cyclohexane-1-carbonitrile (CID 79625824) is 3-[ethyl(2-methylbutyl)amino]-1-(propan-2-ylamino)cyclohexane-1-carbonitrile.
What is the SMILES notation for 3-[ethyl(2-methylbutyl)amino]-1-(propan-2-ylamino)cyclohexane-1-carbonitrile?
The canonical SMILES for 3-[ethyl(2-methylbutyl)amino]-1-(propan-2-ylamino)cyclohexane-1-carbonitrile is CCC(C)CN(CC)C1CCCC(C#N)(NC(C)C)C1.
What is the InChIKey of 3-[ethyl(2-methylbutyl)amino]-1-(propan-2-ylamino)cyclohexane-1-carbonitrile?
The InChIKey is ZOYMWWQUNLQLBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33N3/c1-6-15(5)12-20(7-2)16-9-8-10-17(11-16,13-18)19-14(3)4/h14-16,19H,6-12H2,1-5H3.
What are the key properties of 3-[ethyl(2-methylbutyl)amino]-1-(propan-2-ylamino)cyclohexane-1-carbonitrile?
3-[ethyl(2-methylbutyl)amino]-1-(propan-2-ylamino)cyclohexane-1-carbonitrile has a molecular weight of 279.47 g/mol, XLogP of 3.56, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl(2-methylbutyl)amino]-1-(propan-2-ylamino)cyclohexane-1-carbonitrile is sourced from PubChem (CID 79625824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).