2-(3-ethylpentan-3-ylamino)cycloheptane-1-carbonitrile

C15H28N2 — CID 65039485

IUPAC2-(3-ethylpentan-3-ylamino)cycloheptane-1-carbonitrile
SMILESCCC(CC)(CC)NC1CCCCCC1C#N
InChIInChI=1S/C15H28N2/c1-4-15(5-2,6-3)17-14-11-9-7-8-10-13(14)12-16/h13-14,17H,4-11H2,1-3H3
InChIKeyQPWSPXICRKBRFW-UHFFFAOYSA-N
MW236.40 g/mol
LogP4.02
Rot. Bonds5

About 2-(3-ethylpentan-3-ylamino)cycloheptane-1-carbonitrile

2-(3-ethylpentan-3-ylamino)cycloheptane-1-carbonitrile (PubChem CID 65039485) has the molecular formula C15H28N2 and a molecular weight of 236.40 g/mol. Its IUPAC name is 2-(3-ethylpentan-3-ylamino)cycloheptane-1-carbonitrile.

Molecular Properties

Compound Name2-(3-ethylpentan-3-ylamino)cycloheptane-1-carbonitrile
PubChem CID65039485
Molecular FormulaC15H28N2
Molecular Weight236.40 g/mol
Exact Mass236.23
IUPAC Name2-(3-ethylpentan-3-ylamino)cycloheptane-1-carbonitrile
SMILESCCC(CC)(CC)NC1CCCCCC1C#N
InChIInChI=1S/C15H28N2/c1-4-15(5-2,6-3)17-14-11-9-7-8-10-13(14)12-16/h13-14,17H,4-11H2,1-3H3
InChIKeyQPWSPXICRKBRFW-UHFFFAOYSA-N
XLogP4.02
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.40
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-Ethyl-3-(methylamino)hexanenitrile
CID 26636
3-((6-Aminotrimethylhexyl)amino)propiononitrile
CID 3022998
N'-[(4-aminocycloheptyl)methyl]-N-ethylpropane-1,3-diamine
CID 44288500
N'-[[(1R,4S)-4-aminocycloheptyl]methyl]-N-ethyl-propane-1,3-diamine
CID 487178
1-(Propan-2-ylamino)cyclohexane-1-carbonitrile
CID 21678966
2-(2,2,2-Trifluoroethylamino)cycloheptane-1-carbonitrile
CID 62742042
2-(3,3,3-Trifluoropropylamino)cycloheptane-1-carbonitrile
CID 63226432
4-Methyl-1-(2,2,2-trifluoroethylamino)cycloheptane-1-carbonitrile
CID 65085413
4-Ethyl-1-(2,2,2-trifluoroethylamino)cycloheptane-1-carbonitrile
CID 65088496
4-Propyl-1-(2,2,2-trifluoroethylamino)cycloheptane-1-carbonitrile
CID 65089063
4-Propan-2-yl-1-(2,2,2-trifluoroethylamino)cycloheptane-1-carbonitrile
CID 65089109
4-Tert-butyl-1-(2,2,2-trifluoroethylamino)cycloheptane-1-carbonitrile
CID 65094608

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethylpentan-3-ylamino)cycloheptane-1-carbonitrile?
The IUPAC name of 2-(3-ethylpentan-3-ylamino)cycloheptane-1-carbonitrile (CID 65039485) is 2-(3-ethylpentan-3-ylamino)cycloheptane-1-carbonitrile.
What is the SMILES notation for 2-(3-ethylpentan-3-ylamino)cycloheptane-1-carbonitrile?
The canonical SMILES for 2-(3-ethylpentan-3-ylamino)cycloheptane-1-carbonitrile is CCC(CC)(CC)NC1CCCCCC1C#N.
What is the InChIKey of 2-(3-ethylpentan-3-ylamino)cycloheptane-1-carbonitrile?
The InChIKey is QPWSPXICRKBRFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2/c1-4-15(5-2,6-3)17-14-11-9-7-8-10-13(14)12-16/h13-14,17H,4-11H2,1-3H3.
What are the key properties of 2-(3-ethylpentan-3-ylamino)cycloheptane-1-carbonitrile?
2-(3-ethylpentan-3-ylamino)cycloheptane-1-carbonitrile has a molecular weight of 236.40 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethylpentan-3-ylamino)cycloheptane-1-carbonitrile is sourced from PubChem (CID 65039485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).