2-[3-hydroxypropyl(propan-2-yl)amino]cycloheptane-1-carbonitrile

C14H26N2O — CID 54993204

IUPAC2-[3-hydroxypropyl(propan-2-yl)amino]cycloheptane-1-carbonitrile
SMILESCC(C)N(CCCO)C1CCCCCC1C#N
InChIInChI=1S/C14H26N2O/c1-12(2)16(9-6-10-17)14-8-5-3-4-7-13(14)11-15/h12-14,17H,3-10H2,1-2H3
InChIKeyXOBHKMUXGBFLQI-UHFFFAOYSA-N
MW238.37 g/mol
LogP2.55
Rot. Bonds5

About 2-[3-hydroxypropyl(propan-2-yl)amino]cycloheptane-1-carbonitrile

2-[3-hydroxypropyl(propan-2-yl)amino]cycloheptane-1-carbonitrile (PubChem CID 54993204) has the molecular formula C14H26N2O and a molecular weight of 238.37 g/mol. Its IUPAC name is 2-[3-hydroxypropyl(propan-2-yl)amino]cycloheptane-1-carbonitrile.

Molecular Properties

Compound Name2-[3-hydroxypropyl(propan-2-yl)amino]cycloheptane-1-carbonitrile
PubChem CID54993204
Molecular FormulaC14H26N2O
Molecular Weight238.37 g/mol
Exact Mass238.20
IUPAC Name2-[3-hydroxypropyl(propan-2-yl)amino]cycloheptane-1-carbonitrile
SMILESCC(C)N(CCCO)C1CCCCCC1C#N
InChIInChI=1S/C14H26N2O/c1-12(2)16(9-6-10-17)14-8-5-3-4-7-13(14)11-15/h12-14,17H,3-10H2,1-2H3
InChIKeyXOBHKMUXGBFLQI-UHFFFAOYSA-N
XLogP2.55
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.37
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[cyclopropylmethyl(propan-2-yl)amino]cycloheptane-1-carbonitrile
CID 54999379
2-[butan-2-yl(butyl)amino]cyclohexane-1-carbonitrile
CID 55005415
3-[[2-(aminomethyl)cycloheptyl]-propan-2-ylamino]propan-1-ol
CID 54993757
trans-(1R,2R)-2-[3-hydroxypropyl(propan-2-yl)amino]cyclopentan-1-ol
CID 102734568
2-[butan-2-yl(2-methoxyethyl)amino]cyclohexane-1-carbonitrile
CID 55000052
2-(dimethylamino)cycloheptane-1-carbonitrile
CID 43291764
2-[cyclopropyl(3-methylbutyl)amino]cycloheptane-1-carbonitrile
CID 78974231
2-[cyclobutyl(2-hydroxyethyl)amino]cyclopentane-1-carbonitrile
CID 102862438
2-[cyclopropyl(2-methylpropyl)amino]cycloheptane-1-carbonitrile
CID 55002068
2-[1-(dimethylamino)propan-2-yl-ethylamino]cyclopentane-1-carbonitrile
CID 103188900
2-[1-cyclopropylethyl(2-methoxyethyl)amino]cyclopentane-1-carbonitrile
CID 55004073
2-[methyl(3-methylbutyl)amino]cyclopentane-1-carbonitrile
CID 61430050

Frequently Asked Questions

What is the IUPAC name of 2-[3-hydroxypropyl(propan-2-yl)amino]cycloheptane-1-carbonitrile?
The IUPAC name of 2-[3-hydroxypropyl(propan-2-yl)amino]cycloheptane-1-carbonitrile (CID 54993204) is 2-[3-hydroxypropyl(propan-2-yl)amino]cycloheptane-1-carbonitrile.
What is the SMILES notation for 2-[3-hydroxypropyl(propan-2-yl)amino]cycloheptane-1-carbonitrile?
The canonical SMILES for 2-[3-hydroxypropyl(propan-2-yl)amino]cycloheptane-1-carbonitrile is CC(C)N(CCCO)C1CCCCCC1C#N.
What is the InChIKey of 2-[3-hydroxypropyl(propan-2-yl)amino]cycloheptane-1-carbonitrile?
The InChIKey is XOBHKMUXGBFLQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O/c1-12(2)16(9-6-10-17)14-8-5-3-4-7-13(14)11-15/h12-14,17H,3-10H2,1-2H3.
What are the key properties of 2-[3-hydroxypropyl(propan-2-yl)amino]cycloheptane-1-carbonitrile?
2-[3-hydroxypropyl(propan-2-yl)amino]cycloheptane-1-carbonitrile has a molecular weight of 238.37 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-hydroxypropyl(propan-2-yl)amino]cycloheptane-1-carbonitrile is sourced from PubChem (CID 54993204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).