2-methyl-5-(4-methylazepan-1-yl)-2-(propylamino)pentanenitrile

C16H31N3 — CID 63622477

IUPAC2-methyl-5-(4-methylazepan-1-yl)-2-(propylamino)pentanenitrile
SMILESCCCNC(C)(C#N)CCCN1CCCC(C)CC1
InChIInChI=1S/C16H31N3/c1-4-10-18-16(3,14-17)9-6-12-19-11-5-7-15(2)8-13-19/h15,18H,4-13H2,1-3H3
InChIKeySDSDFZSCFUXFJD-UHFFFAOYSA-N
MW265.44 g/mol
LogP3.17
Rot. Bonds7

About 2-methyl-5-(4-methylazepan-1-yl)-2-(propylamino)pentanenitrile

2-methyl-5-(4-methylazepan-1-yl)-2-(propylamino)pentanenitrile (PubChem CID 63622477) has the molecular formula C16H31N3 and a molecular weight of 265.44 g/mol. Its IUPAC name is 2-methyl-5-(4-methylazepan-1-yl)-2-(propylamino)pentanenitrile.

Molecular Properties

Compound Name2-methyl-5-(4-methylazepan-1-yl)-2-(propylamino)pentanenitrile
PubChem CID63622477
Molecular FormulaC16H31N3
Molecular Weight265.44 g/mol
Exact Mass265.25
IUPAC Name2-methyl-5-(4-methylazepan-1-yl)-2-(propylamino)pentanenitrile
SMILESCCCNC(C)(C#N)CCCN1CCCC(C)CC1
InChIInChI=1S/C16H31N3/c1-4-10-18-16(3,14-17)9-6-12-19-11-5-7-15(2)8-13-19/h15,18H,4-13H2,1-3H3
InChIKeySDSDFZSCFUXFJD-UHFFFAOYSA-N
XLogP3.17
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.44
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-(4-methylazepan-1-yl)-2-(propylamino)pentanenitrile?
The IUPAC name of 2-methyl-5-(4-methylazepan-1-yl)-2-(propylamino)pentanenitrile (CID 63622477) is 2-methyl-5-(4-methylazepan-1-yl)-2-(propylamino)pentanenitrile.
What is the SMILES notation for 2-methyl-5-(4-methylazepan-1-yl)-2-(propylamino)pentanenitrile?
The canonical SMILES for 2-methyl-5-(4-methylazepan-1-yl)-2-(propylamino)pentanenitrile is CCCNC(C)(C#N)CCCN1CCCC(C)CC1.
What is the InChIKey of 2-methyl-5-(4-methylazepan-1-yl)-2-(propylamino)pentanenitrile?
The InChIKey is SDSDFZSCFUXFJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N3/c1-4-10-18-16(3,14-17)9-6-12-19-11-5-7-15(2)8-13-19/h15,18H,4-13H2,1-3H3.
What are the key properties of 2-methyl-5-(4-methylazepan-1-yl)-2-(propylamino)pentanenitrile?
2-methyl-5-(4-methylazepan-1-yl)-2-(propylamino)pentanenitrile has a molecular weight of 265.44 g/mol, XLogP of 3.17, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-(4-methylazepan-1-yl)-2-(propylamino)pentanenitrile is sourced from PubChem (CID 63622477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).