3-[butan-2-yl(butyl)amino]-1-(propan-2-ylamino)cyclohexane-1-carbonitrile

C18H35N3 — CID 79628235

IUPAC3-[butan-2-yl(butyl)amino]-1-(propan-2-ylamino)cyclohexane-1-carbonitrile
SMILESCCCCN(C(C)CC)C1CCCC(C#N)(NC(C)C)C1
InChIInChI=1S/C18H35N3/c1-6-8-12-21(16(5)7-2)17-10-9-11-18(13-17,14-19)20-15(3)4/h15-17,20H,6-13H2,1-5H3
InChIKeyPSVDICAIAQYJPA-UHFFFAOYSA-N
MW293.50 g/mol
LogP4.09
Rot. Bonds8

About 3-[butan-2-yl(butyl)amino]-1-(propan-2-ylamino)cyclohexane-1-carbonitrile

3-[butan-2-yl(butyl)amino]-1-(propan-2-ylamino)cyclohexane-1-carbonitrile (PubChem CID 79628235) has the molecular formula C18H35N3 and a molecular weight of 293.50 g/mol. Its IUPAC name is 3-[butan-2-yl(butyl)amino]-1-(propan-2-ylamino)cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name3-[butan-2-yl(butyl)amino]-1-(propan-2-ylamino)cyclohexane-1-carbonitrile
PubChem CID79628235
Molecular FormulaC18H35N3
Molecular Weight293.50 g/mol
Exact Mass293.28
IUPAC Name3-[butan-2-yl(butyl)amino]-1-(propan-2-ylamino)cyclohexane-1-carbonitrile
SMILESCCCCN(C(C)CC)C1CCCC(C#N)(NC(C)C)C1
InChIInChI=1S/C18H35N3/c1-6-8-12-21(16(5)7-2)17-10-9-11-18(13-17,14-19)20-15(3)4/h15-17,20H,6-13H2,1-5H3
InChIKeyPSVDICAIAQYJPA-UHFFFAOYSA-N
XLogP4.09
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.50
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(ethylamino)-3-[pentyl(propan-2-yl)amino]cyclohexane-1-carbonitrile
CID 79625202
3-[butyl(methyl)amino]-1-(propan-2-ylamino)cyclopentane-1-carbonitrile
CID 79638527
3-[butan-2-yl(2-methoxyethyl)amino]-1-(propylamino)cyclohexane-1-carbonitrile
CID 79628582
3-[cyclopentyl(ethyl)amino]-1-(propan-2-ylamino)cyclohexane-1-carbonitrile
CID 79624977
3-[ethyl(2-methylbutyl)amino]-1-(propan-2-ylamino)cyclohexane-1-carbonitrile
CID 79625824
3-[cyclopropylmethyl(ethyl)amino]-1-(propan-2-ylamino)cyclohexane-1-carbonitrile
CID 79625000
3-[2-methoxyethyl(1-methoxypropan-2-yl)amino]-1-(propan-2-ylamino)cyclopentane-1-carbonitrile
CID 79639442
3-[2-ethoxyethyl(methyl)amino]-1-(propan-2-ylamino)cyclohexane-1-carbonitrile
CID 81061358
3-[butyl(methyl)amino]-1-(propylamino)cyclohexane-1-carbonitrile
CID 79625630
3-[2-(dimethylamino)ethyl-propylamino]-1-(propan-2-ylamino)cyclopentane-1-carbonitrile
CID 79640038
3-[ethyl(2-methylbutyl)amino]-1-(propan-2-ylamino)cyclopentane-1-carbonitrile
CID 79639608
3-[methyl(pentan-2-yl)amino]-1-(propan-2-ylamino)cyclopentane-1-carbonitrile
CID 79638696

Frequently Asked Questions

What is the IUPAC name of 3-[butan-2-yl(butyl)amino]-1-(propan-2-ylamino)cyclohexane-1-carbonitrile?
The IUPAC name of 3-[butan-2-yl(butyl)amino]-1-(propan-2-ylamino)cyclohexane-1-carbonitrile (CID 79628235) is 3-[butan-2-yl(butyl)amino]-1-(propan-2-ylamino)cyclohexane-1-carbonitrile.
What is the SMILES notation for 3-[butan-2-yl(butyl)amino]-1-(propan-2-ylamino)cyclohexane-1-carbonitrile?
The canonical SMILES for 3-[butan-2-yl(butyl)amino]-1-(propan-2-ylamino)cyclohexane-1-carbonitrile is CCCCN(C(C)CC)C1CCCC(C#N)(NC(C)C)C1.
What is the InChIKey of 3-[butan-2-yl(butyl)amino]-1-(propan-2-ylamino)cyclohexane-1-carbonitrile?
The InChIKey is PSVDICAIAQYJPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35N3/c1-6-8-12-21(16(5)7-2)17-10-9-11-18(13-17,14-19)20-15(3)4/h15-17,20H,6-13H2,1-5H3.
What are the key properties of 3-[butan-2-yl(butyl)amino]-1-(propan-2-ylamino)cyclohexane-1-carbonitrile?
3-[butan-2-yl(butyl)amino]-1-(propan-2-ylamino)cyclohexane-1-carbonitrile has a molecular weight of 293.50 g/mol, XLogP of 4.09, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[butan-2-yl(butyl)amino]-1-(propan-2-ylamino)cyclohexane-1-carbonitrile is sourced from PubChem (CID 79628235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).