4-(butylamino)cyclohexane-1-carbonitrile;ethane

C13H26N2 — CID 142246575

IUPAC4-(butylamino)cyclohexane-1-carbonitrile;ethane
SMILESCC.CCCCNC1CCC(C#N)CC1
InChIInChI=1S/C11H20N2.C2H6/c1-2-3-8-13-11-6-4-10(9-12)5-7-11;1-2/h10-11,13H,2-8H2,1H3;1-2H3
InChIKeyMCCNWVBUQWQKDT-UHFFFAOYSA-N
MW210.36 g/mol
LogP3.48
Rot. Bonds4

About 4-(butylamino)cyclohexane-1-carbonitrile;ethane

4-(butylamino)cyclohexane-1-carbonitrile;ethane (PubChem CID 142246575) has the molecular formula C13H26N2 and a molecular weight of 210.36 g/mol. Its IUPAC name is 4-(butylamino)cyclohexane-1-carbonitrile;ethane.

Molecular Properties

Compound Name4-(butylamino)cyclohexane-1-carbonitrile;ethane
PubChem CID142246575
Molecular FormulaC13H26N2
Molecular Weight210.36 g/mol
Exact Mass210.21
IUPAC Name4-(butylamino)cyclohexane-1-carbonitrile;ethane
SMILESCC.CCCCNC1CCC(C#N)CC1
InChIInChI=1S/C11H20N2.C2H6/c1-2-3-8-13-11-6-4-10(9-12)5-7-11;1-2/h10-11,13H,2-8H2,1H3;1-2H3
InChIKeyMCCNWVBUQWQKDT-UHFFFAOYSA-N
XLogP3.48
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.36
LogP ≤ 53.48
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

Cyclohexanecarbonitrile, 1-(ethylamino)-
CID 211339
Cyclohexanecarbonitrile, 1-(cyclohexylamino)-
CID 96123
N-(2-Ethylhexyl)cyclohexanamine
CID 221524
N,4-Dimethylcyclohexanamine
CID 4962029
2-Ethyl-3-(methylamino)hexanenitrile
CID 26636
4-Methyl-1-(methylamino)cyclohexanecarbonitrile
CID 2507736
N-(cyclohexylmethyl)propan-2-amine
CID 15365766
N-(propan-2-yl)-4-propylcyclohexan-1-amine hydrochloride
CID 45792012
4-methyl-N-(4-methylcyclohexyl)cyclohexan-1-amine
CID 417228
Cyclohexanecarbonitrile, 1-[(2-cyanocyclohexyl)amino]-
CID 370368
4,4-Dimethyl-5-[(3-methylcyclohexyl)amino]pentanenitrile
CID 110209328
N-cyclopropyl-4-methylcyclohexan-1-amine
CID 16777707

Frequently Asked Questions

What is the IUPAC name of 4-(butylamino)cyclohexane-1-carbonitrile;ethane?
The IUPAC name of 4-(butylamino)cyclohexane-1-carbonitrile;ethane (CID 142246575) is 4-(butylamino)cyclohexane-1-carbonitrile;ethane.
What is the SMILES notation for 4-(butylamino)cyclohexane-1-carbonitrile;ethane?
The canonical SMILES for 4-(butylamino)cyclohexane-1-carbonitrile;ethane is CC.CCCCNC1CCC(C#N)CC1.
What is the InChIKey of 4-(butylamino)cyclohexane-1-carbonitrile;ethane?
The InChIKey is MCCNWVBUQWQKDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2.C2H6/c1-2-3-8-13-11-6-4-10(9-12)5-7-11;1-2/h10-11,13H,2-8H2,1H3;1-2H3.
What are the key properties of 4-(butylamino)cyclohexane-1-carbonitrile;ethane?
4-(butylamino)cyclohexane-1-carbonitrile;ethane has a molecular weight of 210.36 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(butylamino)cyclohexane-1-carbonitrile;ethane is sourced from PubChem (CID 142246575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).