3-(7-methyloctylamino)pentanenitrile

C14H28N2 — CID 107815048

IUPAC3-(7-methyloctylamino)pentanenitrile
SMILESCCC(CC#N)NCCCCCCC(C)C
InChIInChI=1S/C14H28N2/c1-4-14(10-11-15)16-12-8-6-5-7-9-13(2)3/h13-14,16H,4-10,12H2,1-3H3
InChIKeyXQSJJBVCMHOBSM-UHFFFAOYSA-N
MW224.39 g/mol
LogP3.87
Rot. Bonds10

About 3-(7-methyloctylamino)pentanenitrile

3-(7-methyloctylamino)pentanenitrile (PubChem CID 107815048) has the molecular formula C14H28N2 and a molecular weight of 224.39 g/mol. Its IUPAC name is 3-(7-methyloctylamino)pentanenitrile.

Molecular Properties

Compound Name3-(7-methyloctylamino)pentanenitrile
PubChem CID107815048
Molecular FormulaC14H28N2
Molecular Weight224.39 g/mol
Exact Mass224.23
IUPAC Name3-(7-methyloctylamino)pentanenitrile
SMILESCCC(CC#N)NCCCCCCC(C)C
InChIInChI=1S/C14H28N2/c1-4-14(10-11-15)16-12-8-6-5-7-9-13(2)3/h13-14,16H,4-10,12H2,1-3H3
InChIKeyXQSJJBVCMHOBSM-UHFFFAOYSA-N
XLogP3.87
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.39
LogP ≤ 53.87
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-(4-propan-2-yloxybutylamino)pentanenitrile
CID 106010161
3-[3-(dimethylamino)propylamino]pentanenitrile
CID 43368688
3-(2-methoxyethylamino)pentanenitrile
CID 43367995
3-(3-cyclopentylpropylamino)pentanenitrile
CID 106010678
N'-hydroxy-3-(7-methyloctylamino)pentanimidamide
CID 114004141
N-tridecylpentadecan-3-amine
CID 88820168
2-(7-methyloctylamino)-N-pentan-3-ylpropanamide
CID 107814906
3-(heptan-2-ylamino)pentanenitrile
CID 61464577
N-[3-(1-cyanobutan-2-ylamino)propyl]-N-ethylmethanesulfonamide
CID 54903442
N'-hydroxy-3-(5-methylhexylamino)pentanimidamide
CID 115325880
6-methyl-N-(5-methylhexan-2-yl)heptan-1-amine
CID 170090972
13-methyl-N-propan-2-yltetradecan-1-amine;molecular hydrogen
CID 176932946

Frequently Asked Questions

What is the IUPAC name of 3-(7-methyloctylamino)pentanenitrile?
The IUPAC name of 3-(7-methyloctylamino)pentanenitrile (CID 107815048) is 3-(7-methyloctylamino)pentanenitrile.
What is the SMILES notation for 3-(7-methyloctylamino)pentanenitrile?
The canonical SMILES for 3-(7-methyloctylamino)pentanenitrile is CCC(CC#N)NCCCCCCC(C)C.
What is the InChIKey of 3-(7-methyloctylamino)pentanenitrile?
The InChIKey is XQSJJBVCMHOBSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2/c1-4-14(10-11-15)16-12-8-6-5-7-9-13(2)3/h13-14,16H,4-10,12H2,1-3H3.
What are the key properties of 3-(7-methyloctylamino)pentanenitrile?
3-(7-methyloctylamino)pentanenitrile has a molecular weight of 224.39 g/mol, XLogP of 3.87, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-methyloctylamino)pentanenitrile is sourced from PubChem (CID 107815048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).