7-[(1-methylazetidin-3-yl)amino]-5-(propylamino)heptanenitrile

C14H28N4 — CID 139456540

IUPAC7-[(1-methylazetidin-3-yl)amino]-5-(propylamino)heptanenitrile
SMILESCCCNC(CCCC#N)CCNC1CN(C)C1
InChIInChI=1S/C14H28N4/c1-3-9-16-13(6-4-5-8-15)7-10-17-14-11-18(2)12-14/h13-14,16-17H,3-7,9-12H2,1-2H3
InChIKeyTWXARCHHJGJSDL-UHFFFAOYSA-N
MW252.41 g/mol
LogP1.34
Rot. Bonds10

About 7-[(1-methylazetidin-3-yl)amino]-5-(propylamino)heptanenitrile

7-[(1-methylazetidin-3-yl)amino]-5-(propylamino)heptanenitrile (PubChem CID 139456540) has the molecular formula C14H28N4 and a molecular weight of 252.41 g/mol. Its IUPAC name is 7-[(1-methylazetidin-3-yl)amino]-5-(propylamino)heptanenitrile.

Molecular Properties

Compound Name7-[(1-methylazetidin-3-yl)amino]-5-(propylamino)heptanenitrile
PubChem CID139456540
Molecular FormulaC14H28N4
Molecular Weight252.41 g/mol
Exact Mass252.23
IUPAC Name7-[(1-methylazetidin-3-yl)amino]-5-(propylamino)heptanenitrile
SMILESCCCNC(CCCC#N)CCNC1CN(C)C1
InChIInChI=1S/C14H28N4/c1-3-9-16-13(6-4-5-8-15)7-10-17-14-11-18(2)12-14/h13-14,16-17H,3-7,9-12H2,1-2H3
InChIKeyTWXARCHHJGJSDL-UHFFFAOYSA-N
XLogP1.34
TPSA51.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.41
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-[(1-methylazetidin-3-yl)amino]-5-[(2-phenylcyclopropyl)amino]heptanenitrile
CID 139456203
3-(octan-4-ylamino)propanenitrile
CID 107168012
4-[(1-methylpiperidin-3-yl)amino]butanenitrile
CID 115231510
2-(nonan-5-ylamino)acetonitrile
CID 87744595
(3R)-1-methyl-N-propylpyrrolidin-3-amine
CID 93285609
N-propyldodec-1-yn-5-amine
CID 115859300
N-propylhexadec-1-yn-5-amine
CID 115859157
N-propylundec-1-yn-5-amine
CID 115859385
N-propyldodec-2-yn-6-amine
CID 105037370
N-propylheptadec-2-yn-6-amine
CID 105037149
9-methyl-N-propyldecan-5-amine
CID 83162126
1-(1-methylpyrazol-3-yl)-N-propylheptan-4-amine
CID 82870874

Frequently Asked Questions

What is the IUPAC name of 7-[(1-methylazetidin-3-yl)amino]-5-(propylamino)heptanenitrile?
The IUPAC name of 7-[(1-methylazetidin-3-yl)amino]-5-(propylamino)heptanenitrile (CID 139456540) is 7-[(1-methylazetidin-3-yl)amino]-5-(propylamino)heptanenitrile.
What is the SMILES notation for 7-[(1-methylazetidin-3-yl)amino]-5-(propylamino)heptanenitrile?
The canonical SMILES for 7-[(1-methylazetidin-3-yl)amino]-5-(propylamino)heptanenitrile is CCCNC(CCCC#N)CCNC1CN(C)C1.
What is the InChIKey of 7-[(1-methylazetidin-3-yl)amino]-5-(propylamino)heptanenitrile?
The InChIKey is TWXARCHHJGJSDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N4/c1-3-9-16-13(6-4-5-8-15)7-10-17-14-11-18(2)12-14/h13-14,16-17H,3-7,9-12H2,1-2H3.
What are the key properties of 7-[(1-methylazetidin-3-yl)amino]-5-(propylamino)heptanenitrile?
7-[(1-methylazetidin-3-yl)amino]-5-(propylamino)heptanenitrile has a molecular weight of 252.41 g/mol, XLogP of 1.34, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1-methylazetidin-3-yl)amino]-5-(propylamino)heptanenitrile is sourced from PubChem (CID 139456540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).