4-[bis(3-methylbutyl)amino]-2-(propylamino)butanenitrile

C17H35N3 — CID 107870915

IUPAC4-[bis(3-methylbutyl)amino]-2-(propylamino)butanenitrile
SMILESCCCNC(C#N)CCN(CCC(C)C)CCC(C)C
InChIInChI=1S/C17H35N3/c1-6-10-19-17(14-18)9-13-20(11-7-15(2)3)12-8-16(4)5/h15-17,19H,6-13H2,1-5H3
InChIKeyRLEDBRWQGUSVRO-UHFFFAOYSA-N
MW281.49 g/mol
LogP3.66
Rot. Bonds12

About 4-[bis(3-methylbutyl)amino]-2-(propylamino)butanenitrile

4-[bis(3-methylbutyl)amino]-2-(propylamino)butanenitrile (PubChem CID 107870915) has the molecular formula C17H35N3 and a molecular weight of 281.49 g/mol. Its IUPAC name is 4-[bis(3-methylbutyl)amino]-2-(propylamino)butanenitrile.

Molecular Properties

Compound Name4-[bis(3-methylbutyl)amino]-2-(propylamino)butanenitrile
PubChem CID107870915
Molecular FormulaC17H35N3
Molecular Weight281.49 g/mol
Exact Mass281.28
IUPAC Name4-[bis(3-methylbutyl)amino]-2-(propylamino)butanenitrile
SMILESCCCNC(C#N)CCN(CCC(C)C)CCC(C)C
InChIInChI=1S/C17H35N3/c1-6-10-19-17(14-18)9-13-20(11-7-15(2)3)12-8-16(4)5/h15-17,19H,6-13H2,1-5H3
InChIKeyRLEDBRWQGUSVRO-UHFFFAOYSA-N
XLogP3.66
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.49
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[ethyl(2-methylbutyl)amino]-2-(propylamino)butanenitrile
CID 79481322
4-(3-methylbutoxy)-2-(propylamino)butanenitrile
CID 63029560
4-[3,3-dimethylbutan-2-yl(methyl)amino]-2-(propylamino)butanenitrile
CID 63029476
4-[2-(dimethylamino)ethyl-(2-methylpropyl)amino]-2-(ethylamino)butanenitrile
CID 63028503
1-N,1-N-bis(3-methylbutyl)-5-N-propylhexane-1,5-diamine
CID 107869580
4-[cycloheptyl(methyl)amino]-2-(propylamino)butanenitrile
CID 63027524
4-[2-(2-methylpropoxy)ethoxy]-2-(propylamino)butanenitrile
CID 106448768
2-[2-(diethylamino)ethylamino]-4-methylpentanenitrile
CID 61005347
3-methyl-1-N,1-N-bis(3-methylbutyl)-2-N-propylpentane-1,2-diamine
CID 107869654
4-[(2-methylpropan-2-yl)oxy]-2-(propylamino)butanenitrile
CID 63028202
4-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]-2-(propylamino)butanenitrile
CID 63236525
4-[methyl-(3-methylcyclohexyl)amino]-2-(propylamino)butanenitrile
CID 63028319

Frequently Asked Questions

What is the IUPAC name of 4-[bis(3-methylbutyl)amino]-2-(propylamino)butanenitrile?
The IUPAC name of 4-[bis(3-methylbutyl)amino]-2-(propylamino)butanenitrile (CID 107870915) is 4-[bis(3-methylbutyl)amino]-2-(propylamino)butanenitrile.
What is the SMILES notation for 4-[bis(3-methylbutyl)amino]-2-(propylamino)butanenitrile?
The canonical SMILES for 4-[bis(3-methylbutyl)amino]-2-(propylamino)butanenitrile is CCCNC(C#N)CCN(CCC(C)C)CCC(C)C.
What is the InChIKey of 4-[bis(3-methylbutyl)amino]-2-(propylamino)butanenitrile?
The InChIKey is RLEDBRWQGUSVRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H35N3/c1-6-10-19-17(14-18)9-13-20(11-7-15(2)3)12-8-16(4)5/h15-17,19H,6-13H2,1-5H3.
What are the key properties of 4-[bis(3-methylbutyl)amino]-2-(propylamino)butanenitrile?
4-[bis(3-methylbutyl)amino]-2-(propylamino)butanenitrile has a molecular weight of 281.49 g/mol, XLogP of 3.66, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis(3-methylbutyl)amino]-2-(propylamino)butanenitrile is sourced from PubChem (CID 107870915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).