2-[(pentylamino)methyl]propanedinitrile

C9H15N3 — CID 174860096

IUPAC2-[(pentylamino)methyl]propanedinitrile
SMILESCCCCCNCC(C#N)C#N
InChIInChI=1S/C9H15N3/c1-2-3-4-5-12-8-9(6-10)7-11/h9,12H,2-5,8H2,1H3
InChIKeyFMSADHBCEOKCHR-UHFFFAOYSA-N
MW165.24 g/mol
LogP1.43
Rot. Bonds6

About 2-[(pentylamino)methyl]propanedinitrile

2-[(pentylamino)methyl]propanedinitrile (PubChem CID 174860096) has the molecular formula C9H15N3 and a molecular weight of 165.24 g/mol. Its IUPAC name is 2-[(pentylamino)methyl]propanedinitrile.

Molecular Properties

Compound Name2-[(pentylamino)methyl]propanedinitrile
PubChem CID174860096
Molecular FormulaC9H15N3
Molecular Weight165.24 g/mol
Exact Mass165.13
IUPAC Name2-[(pentylamino)methyl]propanedinitrile
SMILESCCCCCNCC(C#N)C#N
InChIInChI=1S/C9H15N3/c1-2-3-4-5-12-8-9(6-10)7-11/h9,12H,2-5,8H2,1H3
InChIKeyFMSADHBCEOKCHR-UHFFFAOYSA-N
XLogP1.43
TPSA59.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.24
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-3-(octadecylamino)propanenitrile
CID 21406116
2-(octadecylamino)ethane-1,1-diol;hydrate
CID 173098579
4-(octylamino)butanenitrile
CID 78914352
1-(pentylamino)propan-2-ol;hydrate
CID 173220039
2-(nonylamino)acetonitrile
CID 151643365
2-(hexylamino)acetonitrile;hydrochloride
CID 22259892
2-(pentacosylamino)ethane-1,1-diol
CID 87068456
2-(hexadecylamino)ethane-1,1-diol
CID 87604065
2,3-dimethyl-N-pentylbutan-1-amine
CID 64570276
1-(pentylamino)propan-2-ol
CID 3016247
azane;N-hexyldecan-1-amine;dihydroiodide
CID 173206397
N,N'-diheptylhexane-1,6-diamine
CID 3028571

Frequently Asked Questions

What is the IUPAC name of 2-[(pentylamino)methyl]propanedinitrile?
The IUPAC name of 2-[(pentylamino)methyl]propanedinitrile (CID 174860096) is 2-[(pentylamino)methyl]propanedinitrile.
What is the SMILES notation for 2-[(pentylamino)methyl]propanedinitrile?
The canonical SMILES for 2-[(pentylamino)methyl]propanedinitrile is CCCCCNCC(C#N)C#N.
What is the InChIKey of 2-[(pentylamino)methyl]propanedinitrile?
The InChIKey is FMSADHBCEOKCHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3/c1-2-3-4-5-12-8-9(6-10)7-11/h9,12H,2-5,8H2,1H3.
What are the key properties of 2-[(pentylamino)methyl]propanedinitrile?
2-[(pentylamino)methyl]propanedinitrile has a molecular weight of 165.24 g/mol, XLogP of 1.43, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(pentylamino)methyl]propanedinitrile is sourced from PubChem (CID 174860096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).