3-[(3,6-diamino-5-methylhexyl)amino]propanenitrile

C10H22N4 — CID 101282877

IUPAC3-[(3,6-diamino-5-methylhexyl)amino]propanenitrile
SMILESCC(CN)CC(N)CCNCCC#N
InChIInChI=1S/C10H22N4/c1-9(8-12)7-10(13)3-6-14-5-2-4-11/h9-10,14H,2-3,5-8,12-13H2,1H3
InChIKeyOZZGTGWKBSIJOV-UHFFFAOYSA-N
MW198.31 g/mol
LogP0.19
Rot. Bonds8

About 3-[(3,6-diamino-5-methylhexyl)amino]propanenitrile

3-[(3,6-diamino-5-methylhexyl)amino]propanenitrile (PubChem CID 101282877) has the molecular formula C10H22N4 and a molecular weight of 198.31 g/mol. Its IUPAC name is 3-[(3,6-diamino-5-methylhexyl)amino]propanenitrile.

Molecular Properties

Compound Name3-[(3,6-diamino-5-methylhexyl)amino]propanenitrile
PubChem CID101282877
Molecular FormulaC10H22N4
Molecular Weight198.31 g/mol
Exact Mass198.18
IUPAC Name3-[(3,6-diamino-5-methylhexyl)amino]propanenitrile
SMILESCC(CN)CC(N)CCNCCC#N
InChIInChI=1S/C10H22N4/c1-9(8-12)7-10(13)3-6-14-5-2-4-11/h9-10,14H,2-3,5-8,12-13H2,1H3
InChIKeyOZZGTGWKBSIJOV-UHFFFAOYSA-N
XLogP0.19
TPSA87.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 50.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(3-amino-2-methylpropyl)amino]propanenitrile
CID 130604402
3-[2-cyanoethyl-(3,6-diamino-5-methylhexyl)amino]propanenitrile
CID 101282889
3-[[3-amino-3-(dimethylamino)propyl]amino]propanenitrile
CID 88621674
3-(2-cyanoethylamino)propanenitrile
CID 160846337
3-[2-(3-aminopropylamino)ethylamino]propanenitrile
CID 87435934
5-amino-N-(3-cyanopropyl)-4-methylpentanamide
CID 82010988
3-(10-aminodecylamino)propanenitrile
CID 129353819
3-(2-aminoethylamino)propanenitrile;N-(2-aminoethyl)hydroxylamine
CID 174815402
4-amino-N-(3-cyanopropyl)-3-methylbutanamide
CID 81080393
4-methylheptanedinitrile
CID 12673956
(4S)-2-methylpentane-1,4-diamine
CID 170201725
2-amino-N-(2-cyanoethyl)-4-methylpentanamide
CID 43364126

Frequently Asked Questions

What is the IUPAC name of 3-[(3,6-diamino-5-methylhexyl)amino]propanenitrile?
The IUPAC name of 3-[(3,6-diamino-5-methylhexyl)amino]propanenitrile (CID 101282877) is 3-[(3,6-diamino-5-methylhexyl)amino]propanenitrile.
What is the SMILES notation for 3-[(3,6-diamino-5-methylhexyl)amino]propanenitrile?
The canonical SMILES for 3-[(3,6-diamino-5-methylhexyl)amino]propanenitrile is CC(CN)CC(N)CCNCCC#N.
What is the InChIKey of 3-[(3,6-diamino-5-methylhexyl)amino]propanenitrile?
The InChIKey is OZZGTGWKBSIJOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22N4/c1-9(8-12)7-10(13)3-6-14-5-2-4-11/h9-10,14H,2-3,5-8,12-13H2,1H3.
What are the key properties of 3-[(3,6-diamino-5-methylhexyl)amino]propanenitrile?
3-[(3,6-diamino-5-methylhexyl)amino]propanenitrile has a molecular weight of 198.31 g/mol, XLogP of 0.19, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,6-diamino-5-methylhexyl)amino]propanenitrile is sourced from PubChem (CID 101282877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).