4-(3,5-dimethylphenyl)-N-propan-2-ylbut-3-en-1-amine

C15H23N — CID 79591077

IUPAC4-(3,5-dimethylphenyl)-N-propan-2-ylbut-3-en-1-amine
SMILESCc1cc(C)cc(C=CCCNC(C)C)c1
InChIInChI=1S/C15H23N/c1-12(2)16-8-6-5-7-15-10-13(3)9-14(4)11-15/h5,7,9-12,16H,6,8H2,1-4H3
InChIKeyAHMDRQCELRUVHZ-UHFFFAOYSA-N
MW217.36 g/mol
LogP3.70
Rot. Bonds5

About 4-(3,5-dimethylphenyl)-N-propan-2-ylbut-3-en-1-amine

4-(3,5-dimethylphenyl)-N-propan-2-ylbut-3-en-1-amine (PubChem CID 79591077) has the molecular formula C15H23N and a molecular weight of 217.36 g/mol. Its IUPAC name is 4-(3,5-dimethylphenyl)-N-propan-2-ylbut-3-en-1-amine.

Molecular Properties

Compound Name4-(3,5-dimethylphenyl)-N-propan-2-ylbut-3-en-1-amine
PubChem CID79591077
Molecular FormulaC15H23N
Molecular Weight217.36 g/mol
Exact Mass217.18
IUPAC Name4-(3,5-dimethylphenyl)-N-propan-2-ylbut-3-en-1-amine
SMILESCc1cc(C)cc(C=CCCNC(C)C)c1
InChIInChI=1S/C15H23N/c1-12(2)16-8-6-5-7-15-10-13(3)9-14(4)11-15/h5,7,9-12,16H,6,8H2,1-4H3
InChIKeyAHMDRQCELRUVHZ-UHFFFAOYSA-N
XLogP3.70
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.36
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dimethylphenyl)-N-propan-2-ylbut-3-en-1-amine?
The IUPAC name of 4-(3,5-dimethylphenyl)-N-propan-2-ylbut-3-en-1-amine (CID 79591077) is 4-(3,5-dimethylphenyl)-N-propan-2-ylbut-3-en-1-amine.
What is the SMILES notation for 4-(3,5-dimethylphenyl)-N-propan-2-ylbut-3-en-1-amine?
The canonical SMILES for 4-(3,5-dimethylphenyl)-N-propan-2-ylbut-3-en-1-amine is Cc1cc(C)cc(C=CCCNC(C)C)c1.
What is the InChIKey of 4-(3,5-dimethylphenyl)-N-propan-2-ylbut-3-en-1-amine?
The InChIKey is AHMDRQCELRUVHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N/c1-12(2)16-8-6-5-7-15-10-13(3)9-14(4)11-15/h5,7,9-12,16H,6,8H2,1-4H3.
What are the key properties of 4-(3,5-dimethylphenyl)-N-propan-2-ylbut-3-en-1-amine?
4-(3,5-dimethylphenyl)-N-propan-2-ylbut-3-en-1-amine has a molecular weight of 217.36 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dimethylphenyl)-N-propan-2-ylbut-3-en-1-amine is sourced from PubChem (CID 79591077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).