1-ethyl-4-(prop-2-ynylamino)azepane-4-carbonitrile

C12H19N3 — CID 65076196

IUPAC1-ethyl-4-(prop-2-ynylamino)azepane-4-carbonitrile
SMILESC#CCNC1(C#N)CCCN(CC)CC1
InChIInChI=1S/C12H19N3/c1-3-8-14-12(11-13)6-5-9-15(4-2)10-7-12/h1,14H,4-10H2,2H3
InChIKeyQGMZUJVNYKGQQC-UHFFFAOYSA-N
MW205.30 g/mol
LogP0.98
Rot. Bonds3

About 1-ethyl-4-(prop-2-ynylamino)azepane-4-carbonitrile

1-ethyl-4-(prop-2-ynylamino)azepane-4-carbonitrile (PubChem CID 65076196) has the molecular formula C12H19N3 and a molecular weight of 205.30 g/mol. Its IUPAC name is 1-ethyl-4-(prop-2-ynylamino)azepane-4-carbonitrile.

Molecular Properties

Compound Name1-ethyl-4-(prop-2-ynylamino)azepane-4-carbonitrile
PubChem CID65076196
Molecular FormulaC12H19N3
Molecular Weight205.30 g/mol
Exact Mass205.16
IUPAC Name1-ethyl-4-(prop-2-ynylamino)azepane-4-carbonitrile
SMILESC#CCNC1(C#N)CCCN(CC)CC1
InChIInChI=1S/C12H19N3/c1-3-8-14-12(11-13)6-5-9-15(4-2)10-7-12/h1,14H,4-10H2,2H3
InChIKeyQGMZUJVNYKGQQC-UHFFFAOYSA-N
XLogP0.98
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.30
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-4-(3-hydroxypropylamino)azepane-4-carbonitrile
CID 65076348
4-(tert-butylamino)-1-ethylpiperidine-4-carbonitrile
CID 22972970
8-(prop-2-ynylamino)spiro[4.5]decane-8-carbonitrile
CID 114818336
1-methyl-4-(propylamino)azepane-4-carbonitrile
CID 65075051
1-propan-2-yl-3-(prop-2-ynylamino)pyrrolidine-3-carbonitrile
CID 62355102
(4-cyano-1-ethylpiperidin-4-yl)carbamic acid
CID 90106138
1,1-dioxo-3-(prop-2-ynylamino)thiane-3-carbonitrile
CID 63923459
4-(diethylamino)-1-ethylazepane-4-carbonitrile
CID 65077429
1-(ethylamino)-3-(4-ethylpiperazin-1-yl)cyclohexane-1-carbonitrile
CID 79625108
1,6-diethyl-1,6-diazecane
CID 172611513
N-(1-cyanocyclopentyl)-2-(4-ethylpiperazin-1-yl)acetamide
CID 78787236
1-ethyl-4-hydroxypiperidine-4-carbonitrile
CID 43436600

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-(prop-2-ynylamino)azepane-4-carbonitrile?
The IUPAC name of 1-ethyl-4-(prop-2-ynylamino)azepane-4-carbonitrile (CID 65076196) is 1-ethyl-4-(prop-2-ynylamino)azepane-4-carbonitrile.
What is the SMILES notation for 1-ethyl-4-(prop-2-ynylamino)azepane-4-carbonitrile?
The canonical SMILES for 1-ethyl-4-(prop-2-ynylamino)azepane-4-carbonitrile is C#CCNC1(C#N)CCCN(CC)CC1.
What is the InChIKey of 1-ethyl-4-(prop-2-ynylamino)azepane-4-carbonitrile?
The InChIKey is QGMZUJVNYKGQQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3/c1-3-8-14-12(11-13)6-5-9-15(4-2)10-7-12/h1,14H,4-10H2,2H3.
What are the key properties of 1-ethyl-4-(prop-2-ynylamino)azepane-4-carbonitrile?
1-ethyl-4-(prop-2-ynylamino)azepane-4-carbonitrile has a molecular weight of 205.30 g/mol, XLogP of 0.98, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-(prop-2-ynylamino)azepane-4-carbonitrile is sourced from PubChem (CID 65076196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).