3-(heptan-3-ylamino)-2,2-dimethylpropanenitrile

C12H24N2 — CID 104720351

IUPAC3-(heptan-3-ylamino)-2,2-dimethylpropanenitrile
SMILESCCCCC(CC)NCC(C)(C)C#N
InChIInChI=1S/C12H24N2/c1-5-7-8-11(6-2)14-10-12(3,4)9-13/h11,14H,5-8,10H2,1-4H3
InChIKeyCEPBIJXHOHJDKX-UHFFFAOYSA-N
MW196.34 g/mol
LogP3.09
Rot. Bonds7

About 3-(heptan-3-ylamino)-2,2-dimethylpropanenitrile

3-(heptan-3-ylamino)-2,2-dimethylpropanenitrile (PubChem CID 104720351) has the molecular formula C12H24N2 and a molecular weight of 196.34 g/mol. Its IUPAC name is 3-(heptan-3-ylamino)-2,2-dimethylpropanenitrile.

Molecular Properties

Compound Name3-(heptan-3-ylamino)-2,2-dimethylpropanenitrile
PubChem CID104720351
Molecular FormulaC12H24N2
Molecular Weight196.34 g/mol
Exact Mass196.19
IUPAC Name3-(heptan-3-ylamino)-2,2-dimethylpropanenitrile
SMILESCCCCC(CC)NCC(C)(C)C#N
InChIInChI=1S/C12H24N2/c1-5-7-8-11(6-2)14-10-12(3,4)9-13/h11,14H,5-8,10H2,1-4H3
InChIKeyCEPBIJXHOHJDKX-UHFFFAOYSA-N
XLogP3.09
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.34
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[[(3R)-heptan-3-yl]amino]-2-methylpropan-2-ol
CID 96936020
3-(2,6-dimethylheptan-4-ylamino)-2,2-dimethylpropanenitrile
CID 104720352
5-(heptan-3-ylamino)-4,4-dimethylpentan-2-ol
CID 115891878
2-(nonan-5-ylamino)acetonitrile
CID 87744595
N-pentylheptan-3-amine
CID 63944300
N-prop-2-enylheptan-3-amine
CID 63946261
2-(2,2,2-trifluoroethylamino)hexan-1-ol
CID 61352156
6-(hexan-2-ylamino)-2,2-dimethylhexanenitrile
CID 106709258
3-(2,2,2-trifluoroethylamino)pentanenitrile
CID 43368798
N'-heptan-3-ylethane-1,2-diamine
CID 63945337
N-(2,2,2-trifluoroethyl)pentan-3-amine
CID 24704116
N-ethylnonan-3-amine
CID 60996683

Frequently Asked Questions

What is the IUPAC name of 3-(heptan-3-ylamino)-2,2-dimethylpropanenitrile?
The IUPAC name of 3-(heptan-3-ylamino)-2,2-dimethylpropanenitrile (CID 104720351) is 3-(heptan-3-ylamino)-2,2-dimethylpropanenitrile.
What is the SMILES notation for 3-(heptan-3-ylamino)-2,2-dimethylpropanenitrile?
The canonical SMILES for 3-(heptan-3-ylamino)-2,2-dimethylpropanenitrile is CCCCC(CC)NCC(C)(C)C#N.
What is the InChIKey of 3-(heptan-3-ylamino)-2,2-dimethylpropanenitrile?
The InChIKey is CEPBIJXHOHJDKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2/c1-5-7-8-11(6-2)14-10-12(3,4)9-13/h11,14H,5-8,10H2,1-4H3.
What are the key properties of 3-(heptan-3-ylamino)-2,2-dimethylpropanenitrile?
3-(heptan-3-ylamino)-2,2-dimethylpropanenitrile has a molecular weight of 196.34 g/mol, XLogP of 3.09, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(heptan-3-ylamino)-2,2-dimethylpropanenitrile is sourced from PubChem (CID 104720351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).