3-(heptan-2-ylamino)pentanenitrile

C12H24N2 — CID 61464577

IUPAC3-(heptan-2-ylamino)pentanenitrile
SMILESCCCCCC(C)NC(CC)CC#N
InChIInChI=1S/C12H24N2/c1-4-6-7-8-11(3)14-12(5-2)9-10-13/h11-12,14H,4-9H2,1-3H3
InChIKeyIQXLDQHEAFMJBG-UHFFFAOYSA-N
MW196.34 g/mol
LogP3.24
Rot. Bonds8

About 3-(heptan-2-ylamino)pentanenitrile

3-(heptan-2-ylamino)pentanenitrile (PubChem CID 61464577) has the molecular formula C12H24N2 and a molecular weight of 196.34 g/mol. Its IUPAC name is 3-(heptan-2-ylamino)pentanenitrile.

Molecular Properties

Compound Name3-(heptan-2-ylamino)pentanenitrile
PubChem CID61464577
Molecular FormulaC12H24N2
Molecular Weight196.34 g/mol
Exact Mass196.19
IUPAC Name3-(heptan-2-ylamino)pentanenitrile
SMILESCCCCCC(C)NC(CC)CC#N
InChIInChI=1S/C12H24N2/c1-4-6-7-8-11(3)14-12(5-2)9-10-13/h11-12,14H,4-9H2,1-3H3
InChIKeyIQXLDQHEAFMJBG-UHFFFAOYSA-N
XLogP3.24
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.34
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(octan-4-ylamino)pentanenitrile
CID 104720823
(2R)-2-[[(2R)-heptan-2-yl]amino]butan-1-ol
CID 28724696
N-heptan-4-ylheptan-2-amine
CID 43572732
(3R)-3-[[(2S)-1-methylsulfonylpropan-2-yl]amino]pentanenitrile
CID 96570669
(2S)-N-butan-2-ylheptan-2-amine
CID 163467139
N-tetradecan-2-yltetradecan-2-amine
CID 20841578
3-(3-methylpentan-2-ylamino)pentanenitrile
CID 61463482
3-ethylundecanenitrile
CID 143365530
3-hexylnonanenitrile
CID 174880695
3-(but-3-yn-2-ylamino)pentanenitrile
CID 114416782
N-hex-1-yn-3-ylheptan-2-amine
CID 106226899
3-(7-methyloctylamino)pentanenitrile
CID 107815048

Frequently Asked Questions

What is the IUPAC name of 3-(heptan-2-ylamino)pentanenitrile?
The IUPAC name of 3-(heptan-2-ylamino)pentanenitrile (CID 61464577) is 3-(heptan-2-ylamino)pentanenitrile.
What is the SMILES notation for 3-(heptan-2-ylamino)pentanenitrile?
The canonical SMILES for 3-(heptan-2-ylamino)pentanenitrile is CCCCCC(C)NC(CC)CC#N.
What is the InChIKey of 3-(heptan-2-ylamino)pentanenitrile?
The InChIKey is IQXLDQHEAFMJBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2/c1-4-6-7-8-11(3)14-12(5-2)9-10-13/h11-12,14H,4-9H2,1-3H3.
What are the key properties of 3-(heptan-2-ylamino)pentanenitrile?
3-(heptan-2-ylamino)pentanenitrile has a molecular weight of 196.34 g/mol, XLogP of 3.24, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(heptan-2-ylamino)pentanenitrile is sourced from PubChem (CID 61464577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).