2-prop-2-enyl-2-propylazepane

C12H23N — CID 79006666

IUPAC2-prop-2-enyl-2-propylazepane
SMILESC=CCC1(CCC)CCCCCN1
InChIInChI=1S/C12H23N/c1-3-8-12(9-4-2)10-6-5-7-11-13-12/h3,13H,1,4-11H2,2H3
InChIKeyMMMSTHLZPFQKIG-UHFFFAOYSA-N
MW181.32 g/mol
LogP3.27
Rot. Bonds4

About 2-prop-2-enyl-2-propylazepane

2-prop-2-enyl-2-propylazepane (PubChem CID 79006666) has the molecular formula C12H23N and a molecular weight of 181.32 g/mol. Its IUPAC name is 2-prop-2-enyl-2-propylazepane.

Molecular Properties

Compound Name2-prop-2-enyl-2-propylazepane
PubChem CID79006666
Molecular FormulaC12H23N
Molecular Weight181.32 g/mol
Exact Mass181.18
IUPAC Name2-prop-2-enyl-2-propylazepane
SMILESC=CCC1(CCC)CCCCCN1
InChIInChI=1S/C12H23N/c1-3-8-12(9-4-2)10-6-5-7-11-13-12/h3,13H,1,4-11H2,2H3
InChIKeyMMMSTHLZPFQKIG-UHFFFAOYSA-N
XLogP3.27
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
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

2,2-bis(prop-2-enyl)pyrrolidine;hydrochloride
CID 17385765
2,2-dipropylpyrrolidine
CID 13332418
2-ethenyl-2-propylazepane
CID 79116609
N-methyl-N-[(2-propylpyrrolidin-2-yl)methyl]prop-2-en-1-amine
CID 106976507
2-ethyl-2-pentylazepane
CID 79116798
2-[(2,6-difluorophenyl)methyl]-2-propylazepane
CID 114932369
2-[2-(oxolan-2-yl)ethyl]-2-propylazepane
CID 79117021
2-[(4-tert-butylphenyl)methyl]-2-propylazepane
CID 79119066
2-[(4-methylphenyl)methyl]-2-propylpiperidine
CID 115058989
2-(cyclopropylmethyl)-2-propylpyrrolidine
CID 66465576
2-prop-1-en-2-yl-2-propylazepane
CID 79179731
2-[(2-methyl-1,2,4-triazol-3-yl)methyl]-2-propylazepane
CID 79119255

Frequently Asked Questions

What is the IUPAC name of 2-prop-2-enyl-2-propylazepane?
The IUPAC name of 2-prop-2-enyl-2-propylazepane (CID 79006666) is 2-prop-2-enyl-2-propylazepane.
What is the SMILES notation for 2-prop-2-enyl-2-propylazepane?
The canonical SMILES for 2-prop-2-enyl-2-propylazepane is C=CCC1(CCC)CCCCCN1.
What is the InChIKey of 2-prop-2-enyl-2-propylazepane?
The InChIKey is MMMSTHLZPFQKIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N/c1-3-8-12(9-4-2)10-6-5-7-11-13-12/h3,13H,1,4-11H2,2H3.
What are the key properties of 2-prop-2-enyl-2-propylazepane?
2-prop-2-enyl-2-propylazepane has a molecular weight of 181.32 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-prop-2-enyl-2-propylazepane is sourced from PubChem (CID 79006666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).