2-[(3,4-dimethylcyclohexyl)amino]cycloheptane-1-carbonitrile

C16H28N2 — CID 64741304

IUPAC2-[(3,4-dimethylcyclohexyl)amino]cycloheptane-1-carbonitrile
SMILESCC1CCC(NC2CCCCCC2C#N)CC1C
InChIInChI=1S/C16H28N2/c1-12-8-9-15(10-13(12)2)18-16-7-5-3-4-6-14(16)11-17/h12-16,18H,3-10H2,1-2H3
InChIKeyHBDRWSVRNUOTFE-UHFFFAOYSA-N
MW248.41 g/mol
LogP3.87
Rot. Bonds2

About 2-[(3,4-dimethylcyclohexyl)amino]cycloheptane-1-carbonitrile

2-[(3,4-dimethylcyclohexyl)amino]cycloheptane-1-carbonitrile (PubChem CID 64741304) has the molecular formula C16H28N2 and a molecular weight of 248.41 g/mol. Its IUPAC name is 2-[(3,4-dimethylcyclohexyl)amino]cycloheptane-1-carbonitrile.

Molecular Properties

Compound Name2-[(3,4-dimethylcyclohexyl)amino]cycloheptane-1-carbonitrile
PubChem CID64741304
Molecular FormulaC16H28N2
Molecular Weight248.41 g/mol
Exact Mass248.23
IUPAC Name2-[(3,4-dimethylcyclohexyl)amino]cycloheptane-1-carbonitrile
SMILESCC1CCC(NC2CCCCCC2C#N)CC1C
InChIInChI=1S/C16H28N2/c1-12-8-9-15(10-13(12)2)18-16-7-5-3-4-6-14(16)11-17/h12-16,18H,3-10H2,1-2H3
InChIKeyHBDRWSVRNUOTFE-UHFFFAOYSA-N
XLogP3.87
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.41
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3,4-dimethyl-N-(2-methylcyclohexyl)cyclohexan-1-amine
CID 64731982
2-(cyclopentylamino)cyclopentane-1-carbonitrile
CID 62742199
N-(3,4-dimethylcyclohexyl)cyclooctanamine
CID 64733155
2-[(4-propylcyclohexyl)amino]cycloheptane-1-carbonitrile
CID 62741345
2-[(3-propan-2-ylcyclohexyl)amino]cyclopentane-1-carbonitrile
CID 103917447
trans-(1R,2R)-2-[(3,4-dimethylcyclohexyl)amino]cyclopentan-1-ol
CID 102733568
2-[(1,1-dioxothiolan-3-yl)amino]cycloheptane-1-carbonitrile
CID 62743497
2-[(1,1-dioxothian-3-yl)amino]cycloheptane-1-carbonitrile
CID 63923529
2-[(1,3-dimethylpiperidin-4-yl)amino]cyclohexane-1-carbonitrile
CID 114503438
2-(oxepan-4-ylamino)cyclopentane-1-carbonitrile
CID 65078874
2-(2-hydroxypropylamino)cycloheptane-1-carbonitrile
CID 62741297
2-[(2,6-dimethylpiperidin-1-yl)amino]cyclohexane-1-carbonitrile
CID 83015033

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethylcyclohexyl)amino]cycloheptane-1-carbonitrile?
The IUPAC name of 2-[(3,4-dimethylcyclohexyl)amino]cycloheptane-1-carbonitrile (CID 64741304) is 2-[(3,4-dimethylcyclohexyl)amino]cycloheptane-1-carbonitrile.
What is the SMILES notation for 2-[(3,4-dimethylcyclohexyl)amino]cycloheptane-1-carbonitrile?
The canonical SMILES for 2-[(3,4-dimethylcyclohexyl)amino]cycloheptane-1-carbonitrile is CC1CCC(NC2CCCCCC2C#N)CC1C.
What is the InChIKey of 2-[(3,4-dimethylcyclohexyl)amino]cycloheptane-1-carbonitrile?
The InChIKey is HBDRWSVRNUOTFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2/c1-12-8-9-15(10-13(12)2)18-16-7-5-3-4-6-14(16)11-17/h12-16,18H,3-10H2,1-2H3.
What are the key properties of 2-[(3,4-dimethylcyclohexyl)amino]cycloheptane-1-carbonitrile?
2-[(3,4-dimethylcyclohexyl)amino]cycloheptane-1-carbonitrile has a molecular weight of 248.41 g/mol, XLogP of 3.87, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dimethylcyclohexyl)amino]cycloheptane-1-carbonitrile is sourced from PubChem (CID 64741304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).