3-[4-(1-but-1-en-2-ylcyclobutyl)phenyl]propan-1-amine

C17H25N — CID 170069018

IUPAC3-[4-(1-but-1-en-2-ylcyclobutyl)phenyl]propan-1-amine
SMILESC=C(CC)C1(c2ccc(CCCN)cc2)CCC1
InChIInChI=1S/C17H25N/c1-3-14(2)17(11-5-12-17)16-9-7-15(8-10-16)6-4-13-18/h7-10H,2-6,11-13,18H2,1H3
InChIKeyYETMESRLJMWJBK-UHFFFAOYSA-N
MW243.39 g/mol
LogP3.97
Rot. Bonds6

About 3-[4-(1-but-1-en-2-ylcyclobutyl)phenyl]propan-1-amine

3-[4-(1-but-1-en-2-ylcyclobutyl)phenyl]propan-1-amine (PubChem CID 170069018) has the molecular formula C17H25N and a molecular weight of 243.39 g/mol. Its IUPAC name is 3-[4-(1-but-1-en-2-ylcyclobutyl)phenyl]propan-1-amine.

Molecular Properties

Compound Name3-[4-(1-but-1-en-2-ylcyclobutyl)phenyl]propan-1-amine
PubChem CID170069018
Molecular FormulaC17H25N
Molecular Weight243.39 g/mol
Exact Mass243.20
IUPAC Name3-[4-(1-but-1-en-2-ylcyclobutyl)phenyl]propan-1-amine
SMILESC=C(CC)C1(c2ccc(CCCN)cc2)CCC1
InChIInChI=1S/C17H25N/c1-3-14(2)17(11-5-12-17)16-9-7-15(8-10-16)6-4-13-18/h7-10H,2-6,11-13,18H2,1H3
InChIKeyYETMESRLJMWJBK-UHFFFAOYSA-N
XLogP3.97
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.39
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(1-but-1-en-2-ylcyclobutyl)phenyl]propan-1-amine?
The IUPAC name of 3-[4-(1-but-1-en-2-ylcyclobutyl)phenyl]propan-1-amine (CID 170069018) is 3-[4-(1-but-1-en-2-ylcyclobutyl)phenyl]propan-1-amine.
What is the SMILES notation for 3-[4-(1-but-1-en-2-ylcyclobutyl)phenyl]propan-1-amine?
The canonical SMILES for 3-[4-(1-but-1-en-2-ylcyclobutyl)phenyl]propan-1-amine is C=C(CC)C1(c2ccc(CCCN)cc2)CCC1.
What is the InChIKey of 3-[4-(1-but-1-en-2-ylcyclobutyl)phenyl]propan-1-amine?
The InChIKey is YETMESRLJMWJBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N/c1-3-14(2)17(11-5-12-17)16-9-7-15(8-10-16)6-4-13-18/h7-10H,2-6,11-13,18H2,1H3.
What are the key properties of 3-[4-(1-but-1-en-2-ylcyclobutyl)phenyl]propan-1-amine?
3-[4-(1-but-1-en-2-ylcyclobutyl)phenyl]propan-1-amine has a molecular weight of 243.39 g/mol, XLogP of 3.97, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1-but-1-en-2-ylcyclobutyl)phenyl]propan-1-amine is sourced from PubChem (CID 170069018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).