1-(butan-2-ylamino)-2-methoxycyclohexane-1-carbonitrile

C12H22N2O — CID 106872921

IUPAC1-(butan-2-ylamino)-2-methoxycyclohexane-1-carbonitrile
SMILESCCC(C)NC1(C#N)CCCCC1OC
InChIInChI=1S/C12H22N2O/c1-4-10(2)14-12(9-13)8-6-5-7-11(12)15-3/h10-11,14H,4-8H2,1-3H3
InChIKeyVVCIIWUAINGONA-UHFFFAOYSA-N
MW210.32 g/mol
LogP2.23
Rot. Bonds4

About 1-(butan-2-ylamino)-2-methoxycyclohexane-1-carbonitrile

1-(butan-2-ylamino)-2-methoxycyclohexane-1-carbonitrile (PubChem CID 106872921) has the molecular formula C12H22N2O and a molecular weight of 210.32 g/mol. Its IUPAC name is 1-(butan-2-ylamino)-2-methoxycyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-(butan-2-ylamino)-2-methoxycyclohexane-1-carbonitrile
PubChem CID106872921
Molecular FormulaC12H22N2O
Molecular Weight210.32 g/mol
Exact Mass210.17
IUPAC Name1-(butan-2-ylamino)-2-methoxycyclohexane-1-carbonitrile
SMILESCCC(C)NC1(C#N)CCCCC1OC
InChIInChI=1S/C12H22N2O/c1-4-10(2)14-12(9-13)8-6-5-7-11(12)15-3/h10-11,14H,4-8H2,1-3H3
InChIKeyVVCIIWUAINGONA-UHFFFAOYSA-N
XLogP2.23
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(butan-2-ylamino)-2-methoxycyclohexane-1-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(butan-2-ylamino)-2-methylcyclohexane-1-carbonitrile
CID 61023996
2-methoxy-1-(methylamino)cyclohexane-1-carbonitrile
CID 106872820
1-(butan-2-ylamino)-2-methylcyclobutane-1-carbonitrile
CID 130554667
ethyl 1-(butan-2-ylamino)-2-methoxycyclohexane-1-carboxylate
CID 106873112
4-(butan-2-ylamino)-3-methyloxane-4-carbonitrile
CID 130491381
1-(2-bromoanilino)-2-methoxycyclohexane-1-carbonitrile
CID 106872842
1-hydroxy-2-methoxycyclohexane-1-carbonitrile
CID 86013365
1-(butan-2-ylamino)-4-ethylcyclohexane-1-carbonitrile
CID 61023499
1-(3-fluoro-5-methylanilino)-2-methoxycyclohexane-1-carbonitrile
CID 106872940
2-(1-hydroxy-2-methoxycyclohexyl)pentanenitrile
CID 106874794
1-(aminomethyl)-N-butan-2-yl-2-methoxy-N-methylcyclohexan-1-amine
CID 106872183
N-[(8-methoxyspiro[2.5]octan-2-yl)methyl]propan-2-amine
CID 106874334

Frequently Asked Questions

What is the IUPAC name of 1-(butan-2-ylamino)-2-methoxycyclohexane-1-carbonitrile?
The IUPAC name of 1-(butan-2-ylamino)-2-methoxycyclohexane-1-carbonitrile (CID 106872921) is 1-(butan-2-ylamino)-2-methoxycyclohexane-1-carbonitrile.
What is the SMILES notation for 1-(butan-2-ylamino)-2-methoxycyclohexane-1-carbonitrile?
The canonical SMILES for 1-(butan-2-ylamino)-2-methoxycyclohexane-1-carbonitrile is CCC(C)NC1(C#N)CCCCC1OC.
What is the InChIKey of 1-(butan-2-ylamino)-2-methoxycyclohexane-1-carbonitrile?
The InChIKey is VVCIIWUAINGONA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O/c1-4-10(2)14-12(9-13)8-6-5-7-11(12)15-3/h10-11,14H,4-8H2,1-3H3.
What are the key properties of 1-(butan-2-ylamino)-2-methoxycyclohexane-1-carbonitrile?
1-(butan-2-ylamino)-2-methoxycyclohexane-1-carbonitrile has a molecular weight of 210.32 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(butan-2-ylamino)-2-methoxycyclohexane-1-carbonitrile is sourced from PubChem (CID 106872921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).