4-(1,4-dimethylcyclohexa-2,4-dien-1-yl)but-3-en-1-amine

C12H19N — CID 151511370

IUPAC4-(1,4-dimethylcyclohexa-2,4-dien-1-yl)but-3-en-1-amine
SMILESCC1=CCC(C)(C=CCCN)C=C1
InChIInChI=1S/C12H19N/c1-11-5-8-12(2,9-6-11)7-3-4-10-13/h3,5-8H,4,9-10,13H2,1-2H3
InChIKeyPSNUWSBUWLQVDS-UHFFFAOYSA-N
MW177.29 g/mol
LogP2.80
Rot. Bonds3

About 4-(1,4-dimethylcyclohexa-2,4-dien-1-yl)but-3-en-1-amine

4-(1,4-dimethylcyclohexa-2,4-dien-1-yl)but-3-en-1-amine (PubChem CID 151511370) has the molecular formula C12H19N and a molecular weight of 177.29 g/mol. Its IUPAC name is 4-(1,4-dimethylcyclohexa-2,4-dien-1-yl)but-3-en-1-amine.

Molecular Properties

Compound Name4-(1,4-dimethylcyclohexa-2,4-dien-1-yl)but-3-en-1-amine
PubChem CID151511370
Molecular FormulaC12H19N
Molecular Weight177.29 g/mol
Exact Mass177.15
IUPAC Name4-(1,4-dimethylcyclohexa-2,4-dien-1-yl)but-3-en-1-amine
SMILESCC1=CCC(C)(C=CCCN)C=C1
InChIInChI=1S/C12H19N/c1-11-5-8-12(2,9-6-11)7-3-4-10-13/h3,5-8H,4,9-10,13H2,1-2H3
InChIKeyPSNUWSBUWLQVDS-UHFFFAOYSA-N
XLogP2.80
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.29
LogP ≤ 52.80
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

3-(1,4-dimethylcyclohexa-2,4-dien-1-yl)prop-2-en-1-amine
CID 70410702
butyl-[2-(1,4-dimethylcyclohexa-2,4-dien-1-yl)ethenoxy]silane
CID 173325081
2-methyl-5,5-bis(methylsulfanyl)cyclohexa-1,3-diene
CID 18710896
2,5-dimethyl-5-(trifluoromethyl)cyclohexa-1,3-diene
CID 134426503
1-(1,4-dimethylcyclohexa-2,4-dien-1-yl)-N-[2-(4-methylphenyl)propan-2-yl]methanimine
CID 139781911
4-methyl-1-propan-2-ylcyclohexa-2,4-dien-1-amine
CID 141009789
(1,4-dimethylcyclohexa-2,4-dien-1-yl)-oxidoazanium
CID 141041567
8-methylspiro[4.5]deca-7,9-diene
CID 123168387
(1,4-dimethylcyclohexa-2,4-dien-1-yl)thiourea
CID 141395156
5-(dimethoxymethyl)-5-ethenyl-2-methylcyclohexa-1,3-diene
CID 166756510
strontium bis(1,4-dimethylcyclohexa-2,4-diene-1-sulfonate)
CID 139842170
1,4-dimethyl-N,N-bis(prop-2-enyl)cyclohexa-2,4-diene-1-sulfonamide
CID 139681155

Frequently Asked Questions

What is the IUPAC name of 4-(1,4-dimethylcyclohexa-2,4-dien-1-yl)but-3-en-1-amine?
The IUPAC name of 4-(1,4-dimethylcyclohexa-2,4-dien-1-yl)but-3-en-1-amine (CID 151511370) is 4-(1,4-dimethylcyclohexa-2,4-dien-1-yl)but-3-en-1-amine.
What is the SMILES notation for 4-(1,4-dimethylcyclohexa-2,4-dien-1-yl)but-3-en-1-amine?
The canonical SMILES for 4-(1,4-dimethylcyclohexa-2,4-dien-1-yl)but-3-en-1-amine is CC1=CCC(C)(C=CCCN)C=C1.
What is the InChIKey of 4-(1,4-dimethylcyclohexa-2,4-dien-1-yl)but-3-en-1-amine?
The InChIKey is PSNUWSBUWLQVDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N/c1-11-5-8-12(2,9-6-11)7-3-4-10-13/h3,5-8H,4,9-10,13H2,1-2H3.
What are the key properties of 4-(1,4-dimethylcyclohexa-2,4-dien-1-yl)but-3-en-1-amine?
4-(1,4-dimethylcyclohexa-2,4-dien-1-yl)but-3-en-1-amine has a molecular weight of 177.29 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,4-dimethylcyclohexa-2,4-dien-1-yl)but-3-en-1-amine is sourced from PubChem (CID 151511370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).