3-(2-ethyl-4-methyl-1,4-diazepan-1-yl)-2-(propylamino)propanenitrile

C14H28N4 — CID 114087379

IUPAC3-(2-ethyl-4-methyl-1,4-diazepan-1-yl)-2-(propylamino)propanenitrile
SMILESCCCNC(C#N)CN1CCCN(C)CC1CC
InChIInChI=1S/C14H28N4/c1-4-7-16-13(10-15)11-18-9-6-8-17(3)12-14(18)5-2/h13-14,16H,4-9,11-12H2,1-3H3
InChIKeyHTOZPIPLTOUQGE-UHFFFAOYSA-N
MW252.41 g/mol
LogP1.29
Rot. Bonds6

About 3-(2-ethyl-4-methyl-1,4-diazepan-1-yl)-2-(propylamino)propanenitrile

3-(2-ethyl-4-methyl-1,4-diazepan-1-yl)-2-(propylamino)propanenitrile (PubChem CID 114087379) has the molecular formula C14H28N4 and a molecular weight of 252.41 g/mol. Its IUPAC name is 3-(2-ethyl-4-methyl-1,4-diazepan-1-yl)-2-(propylamino)propanenitrile.

Molecular Properties

Compound Name3-(2-ethyl-4-methyl-1,4-diazepan-1-yl)-2-(propylamino)propanenitrile
PubChem CID114087379
Molecular FormulaC14H28N4
Molecular Weight252.41 g/mol
Exact Mass252.23
IUPAC Name3-(2-ethyl-4-methyl-1,4-diazepan-1-yl)-2-(propylamino)propanenitrile
SMILESCCCNC(C#N)CN1CCCN(C)CC1CC
InChIInChI=1S/C14H28N4/c1-4-7-16-13(10-15)11-18-9-6-8-17(3)12-14(18)5-2/h13-14,16H,4-9,11-12H2,1-3H3
InChIKeyHTOZPIPLTOUQGE-UHFFFAOYSA-N
XLogP1.29
TPSA42.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.41
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2-ethylpiperidin-1-yl)-2-(propylamino)butanenitrile
CID 63029660
4-(2,3-dimethylpiperidin-1-yl)-2-(propylamino)butanenitrile
CID 63028152
1-cyclopropyl-N-ethyl-2-(2-ethyl-4-methyl-1,4-diazepan-1-yl)ethanamine
CID 114086713
2-[(2-ethyl-4-methyl-1,4-diazepan-1-yl)methyl]pentane-1-thiol
CID 114086771
2-(ethylamino)-3-(2-ethyl-4-methyl-1,4-diazepan-1-yl)propanamide
CID 114087505
4-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]-2-(propylamino)butanenitrile
CID 63236525
3-[3-(methoxymethyl)piperidin-1-yl]-2-(propylamino)propanenitrile
CID 106588520
3-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]-2-(propylamino)propanenitrile
CID 55174034
1-(2,4-dimethyl-1,4-diazepan-1-yl)-3-methoxy-N-propylpropan-2-amine
CID 114086627
2-(propylamino)-3-(3,3,4-trimethylpiperazin-1-yl)propanenitrile
CID 63634360
2-(ethylamino)-4-(2-ethylpiperidin-1-yl)butanenitrile
CID 63029460
4-(4-ethylpiperazin-1-yl)-2-(propylamino)butanenitrile
CID 63029842

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethyl-4-methyl-1,4-diazepan-1-yl)-2-(propylamino)propanenitrile?
The IUPAC name of 3-(2-ethyl-4-methyl-1,4-diazepan-1-yl)-2-(propylamino)propanenitrile (CID 114087379) is 3-(2-ethyl-4-methyl-1,4-diazepan-1-yl)-2-(propylamino)propanenitrile.
What is the SMILES notation for 3-(2-ethyl-4-methyl-1,4-diazepan-1-yl)-2-(propylamino)propanenitrile?
The canonical SMILES for 3-(2-ethyl-4-methyl-1,4-diazepan-1-yl)-2-(propylamino)propanenitrile is CCCNC(C#N)CN1CCCN(C)CC1CC.
What is the InChIKey of 3-(2-ethyl-4-methyl-1,4-diazepan-1-yl)-2-(propylamino)propanenitrile?
The InChIKey is HTOZPIPLTOUQGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N4/c1-4-7-16-13(10-15)11-18-9-6-8-17(3)12-14(18)5-2/h13-14,16H,4-9,11-12H2,1-3H3.
What are the key properties of 3-(2-ethyl-4-methyl-1,4-diazepan-1-yl)-2-(propylamino)propanenitrile?
3-(2-ethyl-4-methyl-1,4-diazepan-1-yl)-2-(propylamino)propanenitrile has a molecular weight of 252.41 g/mol, XLogP of 1.29, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethyl-4-methyl-1,4-diazepan-1-yl)-2-(propylamino)propanenitrile is sourced from PubChem (CID 114087379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).