2-prop-1-en-2-yl-2-propylazepane

C12H23N — CID 79179731

IUPAC2-prop-1-en-2-yl-2-propylazepane
SMILESC=C(C)C1(CCC)CCCCCN1
InChIInChI=1S/C12H23N/c1-4-8-12(11(2)3)9-6-5-7-10-13-12/h13H,2,4-10H2,1,3H3
InChIKeyGZAJQYRNSDIRKI-UHFFFAOYSA-N
MW181.32 g/mol
LogP3.27
Rot. Bonds3

About 2-prop-1-en-2-yl-2-propylazepane

2-prop-1-en-2-yl-2-propylazepane (PubChem CID 79179731) has the molecular formula C12H23N and a molecular weight of 181.32 g/mol. Its IUPAC name is 2-prop-1-en-2-yl-2-propylazepane.

Molecular Properties

Compound Name2-prop-1-en-2-yl-2-propylazepane
PubChem CID79179731
Molecular FormulaC12H23N
Molecular Weight181.32 g/mol
Exact Mass181.18
IUPAC Name2-prop-1-en-2-yl-2-propylazepane
SMILESC=C(C)C1(CCC)CCCCCN1
InChIInChI=1S/C12H23N/c1-4-8-12(11(2)3)9-6-5-7-10-13-12/h13H,2,4-10H2,1,3H3
InChIKeyGZAJQYRNSDIRKI-UHFFFAOYSA-N
XLogP3.27
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.32
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-propylpiperidine-2-carboxylic acid
CID 101384273
methyl (2R)-2-propylpiperidine-2-carboxylate
CID 95169858
piperidin-1-yl-(2-propylpyrrolidin-2-yl)methanone
CID 106974101
2-ethenyl-2-propylazepane
CID 79116609
N-[(1-hydroxycycloheptyl)methyl]-2-propylpyrrolidine-2-carboxamide
CID 106975355
N-[1-(hydroxymethyl)cyclohexyl]-2-propylpyrrolidine-2-carboxamide
CID 106975117
cyclopentyl-(2-propylpyrrolidin-2-yl)methanone
CID 106976587
N-tert-butyl-N-prop-2-enyl-2-propylpyrrolidine-2-carboxamide
CID 106975650
1-[(2-propylpyrrolidine-2-carbonyl)amino]cyclopentane-1-carboxylic acid
CID 106974817
1-(2-propylpyrrolidin-2-yl)octan-1-one
CID 106976688
2-prop-2-enyl-2-propylazepane
CID 79006666
1-(2-propylpyrrolidin-2-yl)hex-5-en-1-one
CID 106976848

Frequently Asked Questions

What is the IUPAC name of 2-prop-1-en-2-yl-2-propylazepane?
The IUPAC name of 2-prop-1-en-2-yl-2-propylazepane (CID 79179731) is 2-prop-1-en-2-yl-2-propylazepane.
What is the SMILES notation for 2-prop-1-en-2-yl-2-propylazepane?
The canonical SMILES for 2-prop-1-en-2-yl-2-propylazepane is C=C(C)C1(CCC)CCCCCN1.
What is the InChIKey of 2-prop-1-en-2-yl-2-propylazepane?
The InChIKey is GZAJQYRNSDIRKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N/c1-4-8-12(11(2)3)9-6-5-7-10-13-12/h13H,2,4-10H2,1,3H3.
What are the key properties of 2-prop-1-en-2-yl-2-propylazepane?
2-prop-1-en-2-yl-2-propylazepane has a molecular weight of 181.32 g/mol, XLogP of 3.27, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-prop-1-en-2-yl-2-propylazepane is sourced from PubChem (CID 79179731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).