1-methyl-4-(propylamino)azepane-4-carbonitrile

C11H21N3 — CID 65075051

IUPAC1-methyl-4-(propylamino)azepane-4-carbonitrile
SMILESCCCNC1(C#N)CCCN(C)CC1
InChIInChI=1S/C11H21N3/c1-3-7-13-11(10-12)5-4-8-14(2)9-6-11/h13H,3-9H2,1-2H3
InChIKeyIAVWPWHDPQWJJH-UHFFFAOYSA-N
MW195.31 g/mol
LogP1.36
Rot. Bonds3

About 1-methyl-4-(propylamino)azepane-4-carbonitrile

1-methyl-4-(propylamino)azepane-4-carbonitrile (PubChem CID 65075051) has the molecular formula C11H21N3 and a molecular weight of 195.31 g/mol. Its IUPAC name is 1-methyl-4-(propylamino)azepane-4-carbonitrile.

Molecular Properties

Compound Name1-methyl-4-(propylamino)azepane-4-carbonitrile
PubChem CID65075051
Molecular FormulaC11H21N3
Molecular Weight195.31 g/mol
Exact Mass195.17
IUPAC Name1-methyl-4-(propylamino)azepane-4-carbonitrile
SMILESCCCNC1(C#N)CCCN(C)CC1
InChIInChI=1S/C11H21N3/c1-3-7-13-11(10-12)5-4-8-14(2)9-6-11/h13H,3-9H2,1-2H3
InChIKeyIAVWPWHDPQWJJH-UHFFFAOYSA-N
XLogP1.36
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.31
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-methyl-3-(propylamino)pyrrolidine-3-carbonitrile
CID 62977512
1-(propylamino)cyclopropane-1-carbonitrile
CID 103439401
3-(4-cyclopropylpiperazin-1-yl)-1-(propylamino)cyclohexane-1-carbonitrile
CID 79627197
1-ethyl-4-(3-hydroxypropylamino)azepane-4-carbonitrile
CID 65076348
1-ethyl-4-(prop-2-ynylamino)azepane-4-carbonitrile
CID 65076196
4-[2-(4-fluorophenyl)ethylamino]-1-methylpiperidine-4-carbonitrile
CID 28702914
3-[2-(dimethylamino)ethylamino]-1-methylpyrrolidine-3-carbonitrile
CID 62977137
3-(3,4-dimethylpiperazin-1-yl)-1-(propylamino)cyclohexane-1-carbonitrile
CID 79625356
3-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]-1-(propylamino)cyclopentane-1-carbonitrile
CID 79639281
1-acetyl-4-(pentylamino)piperidine-4-carbonitrile
CID 28703097
3-(3-methylpiperidin-1-yl)-1-(propylamino)cyclohexane-1-carbonitrile
CID 79625038
1-(propylamino)-3-(trifluoromethyl)cyclohexane-1-carbonitrile
CID 64758428

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-(propylamino)azepane-4-carbonitrile?
The IUPAC name of 1-methyl-4-(propylamino)azepane-4-carbonitrile (CID 65075051) is 1-methyl-4-(propylamino)azepane-4-carbonitrile.
What is the SMILES notation for 1-methyl-4-(propylamino)azepane-4-carbonitrile?
The canonical SMILES for 1-methyl-4-(propylamino)azepane-4-carbonitrile is CCCNC1(C#N)CCCN(C)CC1.
What is the InChIKey of 1-methyl-4-(propylamino)azepane-4-carbonitrile?
The InChIKey is IAVWPWHDPQWJJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3/c1-3-7-13-11(10-12)5-4-8-14(2)9-6-11/h13H,3-9H2,1-2H3.
What are the key properties of 1-methyl-4-(propylamino)azepane-4-carbonitrile?
1-methyl-4-(propylamino)azepane-4-carbonitrile has a molecular weight of 195.31 g/mol, XLogP of 1.36, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(propylamino)azepane-4-carbonitrile is sourced from PubChem (CID 65075051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).