1-but-3-en-2-yl-4-methylazepane

C11H21N — CID 131042080

IUPAC1-but-3-en-2-yl-4-methylazepane
SMILESC=CC(C)N1CCCC(C)CC1
InChIInChI=1S/C11H21N/c1-4-11(3)12-8-5-6-10(2)7-9-12/h4,10-11H,1,5-9H2,2-3H3
InChIKeyKJZHJAMMNJNEDD-UHFFFAOYSA-N
MW167.30 g/mol
LogP2.68
Rot. Bonds2

About 1-but-3-en-2-yl-4-methylazepane

1-but-3-en-2-yl-4-methylazepane (PubChem CID 131042080) has the molecular formula C11H21N and a molecular weight of 167.30 g/mol. Its IUPAC name is 1-but-3-en-2-yl-4-methylazepane.

Molecular Properties

Compound Name1-but-3-en-2-yl-4-methylazepane
PubChem CID131042080
Molecular FormulaC11H21N
Molecular Weight167.30 g/mol
Exact Mass167.17
IUPAC Name1-but-3-en-2-yl-4-methylazepane
SMILESC=CC(C)N1CCCC(C)CC1
InChIInChI=1S/C11H21N/c1-4-11(3)12-8-5-6-10(2)7-9-12/h4,10-11H,1,5-9H2,2-3H3
InChIKeyKJZHJAMMNJNEDD-UHFFFAOYSA-N
XLogP2.68
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.30
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

ethane;4-methyl-1-propan-2-ylazepane
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1-but-3-en-2-ylpiperidine-4-carbonitrile
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(3R)-1-but-3-en-2-yl-N-propan-2-ylpiperidin-3-amine
CID 166764327
1-but-3-en-2-yl-3-ethylpiperidine;hydrochloride
CID 130718922
2-methyl-3-(4-methylazepan-1-yl)butan-1-amine
CID 79408333
4-methyl-2-(4-methylazepan-1-yl)-3-propan-2-ylpentan-1-amine
CID 114281893
N-[2-(4-methylazepan-1-yl)propyl]cyclopropanamine
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2-(4-methylpiperidin-1-yl)-N-prop-2-enylpropan-1-amine
CID 62556941
1-but-3-en-2-yl-3-ethylpyrrolidine
CID 130978482
1-(1-but-3-en-2-ylpyrrolidin-3-yl)ethanol
CID 112628254
2-(1-but-3-en-2-ylpiperidin-3-yl)-2-methylpropanoic acid
CID 83198227
N-[2-(4-methylazepan-1-yl)propyl]cyclohexanamine
CID 63627376

Frequently Asked Questions

What is the IUPAC name of 1-but-3-en-2-yl-4-methylazepane?
The IUPAC name of 1-but-3-en-2-yl-4-methylazepane (CID 131042080) is 1-but-3-en-2-yl-4-methylazepane.
What is the SMILES notation for 1-but-3-en-2-yl-4-methylazepane?
The canonical SMILES for 1-but-3-en-2-yl-4-methylazepane is C=CC(C)N1CCCC(C)CC1.
What is the InChIKey of 1-but-3-en-2-yl-4-methylazepane?
The InChIKey is KJZHJAMMNJNEDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N/c1-4-11(3)12-8-5-6-10(2)7-9-12/h4,10-11H,1,5-9H2,2-3H3.
What are the key properties of 1-but-3-en-2-yl-4-methylazepane?
1-but-3-en-2-yl-4-methylazepane has a molecular weight of 167.30 g/mol, XLogP of 2.68, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-3-en-2-yl-4-methylazepane is sourced from PubChem (CID 131042080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).