3-[(2E,4Z)-hexa-2,4-dien-3-yl]-1-methylazepane

C13H23N — CID 143816851

IUPAC3-[(2E,4Z)-hexa-2,4-dien-3-yl]-1-methylazepane
SMILESC/C=C\C(=C/C)C1CCCCN(C)C1
InChIInChI=1S/C13H23N/c1-4-8-12(5-2)13-9-6-7-10-14(3)11-13/h4-5,8,13H,6-7,9-11H2,1-3H3/b8-4-,12-5+
InChIKeyNQWNOQXOEZLJAE-XAANONOCSA-N
MW193.33 g/mol
LogP3.24
Rot. Bonds2

About 3-[(2E,4Z)-hexa-2,4-dien-3-yl]-1-methylazepane

3-[(2E,4Z)-hexa-2,4-dien-3-yl]-1-methylazepane (PubChem CID 143816851) has the molecular formula C13H23N and a molecular weight of 193.33 g/mol. Its IUPAC name is 3-[(2E,4Z)-hexa-2,4-dien-3-yl]-1-methylazepane.

Molecular Properties

Compound Name3-[(2E,4Z)-hexa-2,4-dien-3-yl]-1-methylazepane
PubChem CID143816851
Molecular FormulaC13H23N
Molecular Weight193.33 g/mol
Exact Mass193.18
IUPAC Name3-[(2E,4Z)-hexa-2,4-dien-3-yl]-1-methylazepane
SMILESC/C=C\C(=C/C)C1CCCCN(C)C1
InChIInChI=1S/C13H23N/c1-4-8-12(5-2)13-9-6-7-10-14(3)11-13/h4-5,8,13H,6-7,9-11H2,1-3H3/b8-4-,12-5+
InChIKeyNQWNOQXOEZLJAE-XAANONOCSA-N
XLogP3.24
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.33
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-methylazepan-3-ol
CID 22636113
2-(1-methylpiperidin-3-yl)prop-2-enal
CID 117266772
(3S)-1-methylpiperidine-3-carboxylic acid;hydrochloride
CID 67923100
1-methylpiperidine-3-carbothioic S-acid
CID 116918903
1-methylpiperidine-3-carboxylic acid;hydrochloride
CID 12514711
1-(1-methylpiperidin-3-yl)ethenamine
CID 58035148
N-methyl-N-(1-methylpiperidin-3-yl)but-2-enamide
CID 79005735
1-[(3R)-1-methylpiperidin-3-yl]propan-1-one
CID 96635007
1-methylpiperidine-3-carboximidamide
CID 42614742
2,2-dimethyl-1-[(3R)-1-methylpiperidin-3-yl]propan-1-one
CID 155222976
N,N-dimethyl-1-(1-methylazepan-3-yl)methanamine
CID 121402940
(3R)-N-cyclohexyl-1-methylpiperidine-3-carboxamide
CID 95183728

Frequently Asked Questions

What is the IUPAC name of 3-[(2E,4Z)-hexa-2,4-dien-3-yl]-1-methylazepane?
The IUPAC name of 3-[(2E,4Z)-hexa-2,4-dien-3-yl]-1-methylazepane (CID 143816851) is 3-[(2E,4Z)-hexa-2,4-dien-3-yl]-1-methylazepane.
What is the SMILES notation for 3-[(2E,4Z)-hexa-2,4-dien-3-yl]-1-methylazepane?
The canonical SMILES for 3-[(2E,4Z)-hexa-2,4-dien-3-yl]-1-methylazepane is C/C=C\C(=C/C)C1CCCCN(C)C1.
What is the InChIKey of 3-[(2E,4Z)-hexa-2,4-dien-3-yl]-1-methylazepane?
The InChIKey is NQWNOQXOEZLJAE-XAANONOCSA-N. The full InChI is InChI=1S/C13H23N/c1-4-8-12(5-2)13-9-6-7-10-14(3)11-13/h4-5,8,13H,6-7,9-11H2,1-3H3/b8-4-,12-5+.
What are the key properties of 3-[(2E,4Z)-hexa-2,4-dien-3-yl]-1-methylazepane?
3-[(2E,4Z)-hexa-2,4-dien-3-yl]-1-methylazepane has a molecular weight of 193.33 g/mol, XLogP of 3.24, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2E,4Z)-hexa-2,4-dien-3-yl]-1-methylazepane is sourced from PubChem (CID 143816851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).