4-(4-ethylazepan-1-yl)but-2-en-1-amine

C12H24N2 — CID 77110365

IUPAC4-(4-ethylazepan-1-yl)but-2-en-1-amine
SMILESCCC1CCCN(CC=CCN)CC1
InChIInChI=1S/C12H24N2/c1-2-12-6-5-10-14(11-7-12)9-4-3-8-13/h3-4,12H,2,5-11,13H2,1H3
InChIKeyQQAWJNJPBSNONW-UHFFFAOYSA-N
MW196.34 g/mol
LogP2.01
Rot. Bonds4

About 4-(4-ethylazepan-1-yl)but-2-en-1-amine

4-(4-ethylazepan-1-yl)but-2-en-1-amine (PubChem CID 77110365) has the molecular formula C12H24N2 and a molecular weight of 196.34 g/mol. Its IUPAC name is 4-(4-ethylazepan-1-yl)but-2-en-1-amine.

Molecular Properties

Compound Name4-(4-ethylazepan-1-yl)but-2-en-1-amine
PubChem CID77110365
Molecular FormulaC12H24N2
Molecular Weight196.34 g/mol
Exact Mass196.19
IUPAC Name4-(4-ethylazepan-1-yl)but-2-en-1-amine
SMILESCCC1CCCN(CC=CCN)CC1
InChIInChI=1S/C12H24N2/c1-2-12-6-5-10-14(11-7-12)9-4-3-8-13/h3-4,12H,2,5-11,13H2,1H3
InChIKeyQQAWJNJPBSNONW-UHFFFAOYSA-N
XLogP2.01
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.34
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-(4-methylpiperidin-1-yl)but-2-en-1-amine
CID 66047503
1-[(Z)-but-2-enyl]-4-ethylpiperidine
CID 145238229
1,4-diethylazepane
CID 67522864
4-(4-ethylpiperidin-1-yl)but-2-enoic acid
CID 76940583
4-(4-ethylazepan-1-yl)-2,2-dimethylbutan-1-amine
CID 65247436
1-[2-(azetidin-1-yl)ethyl]-4-ethylazocane;ethane
CID 143029154
4-[3-(trifluoromethyl)piperidin-1-yl]but-2-en-1-amine
CID 77110534
1-[2-(4-ethylazepan-1-yl)ethyl]cyclopentan-1-amine
CID 64681225
4-(1,4-thiazepan-4-yl)but-2-en-1-amine
CID 77110829
2-[(3R)-3-ethylpiperidin-1-yl]ethanamine
CID 93187820
3-amino-4-(4-ethylazepan-1-yl)butan-1-ol
CID 64898347
4-(3-ethylpiperidin-1-yl)but-2-enoic acid
CID 76940723

Frequently Asked Questions

What is the IUPAC name of 4-(4-ethylazepan-1-yl)but-2-en-1-amine?
The IUPAC name of 4-(4-ethylazepan-1-yl)but-2-en-1-amine (CID 77110365) is 4-(4-ethylazepan-1-yl)but-2-en-1-amine.
What is the SMILES notation for 4-(4-ethylazepan-1-yl)but-2-en-1-amine?
The canonical SMILES for 4-(4-ethylazepan-1-yl)but-2-en-1-amine is CCC1CCCN(CC=CCN)CC1.
What is the InChIKey of 4-(4-ethylazepan-1-yl)but-2-en-1-amine?
The InChIKey is QQAWJNJPBSNONW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2/c1-2-12-6-5-10-14(11-7-12)9-4-3-8-13/h3-4,12H,2,5-11,13H2,1H3.
What are the key properties of 4-(4-ethylazepan-1-yl)but-2-en-1-amine?
4-(4-ethylazepan-1-yl)but-2-en-1-amine has a molecular weight of 196.34 g/mol, XLogP of 2.01, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethylazepan-1-yl)but-2-en-1-amine is sourced from PubChem (CID 77110365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).