N-[(1Z)-buta-1,3-dienyl]-4-methylcyclohepta-1,4,6-trien-1-amine

C12H15N — CID 142113220

IUPACN-[(1Z)-buta-1,3-dienyl]-4-methylcyclohepta-1,4,6-trien-1-amine
SMILESC=C/C=C\NC1=CCC(C)=CC=C1
InChIInChI=1S/C12H15N/c1-3-4-10-13-12-7-5-6-11(2)8-9-12/h3-7,9-10,13H,1,8H2,2H3/b10-4-
InChIKeyRVDUOMDNHIFXHJ-WMZJFQQLSA-N
MW173.26 g/mol
LogP3.07
Rot. Bonds3

About N-[(1Z)-buta-1,3-dienyl]-4-methylcyclohepta-1,4,6-trien-1-amine

N-[(1Z)-buta-1,3-dienyl]-4-methylcyclohepta-1,4,6-trien-1-amine (PubChem CID 142113220) has the molecular formula C12H15N and a molecular weight of 173.26 g/mol. Its IUPAC name is N-[(1Z)-buta-1,3-dienyl]-4-methylcyclohepta-1,4,6-trien-1-amine.

Molecular Properties

Compound NameN-[(1Z)-buta-1,3-dienyl]-4-methylcyclohepta-1,4,6-trien-1-amine
PubChem CID142113220
Molecular FormulaC12H15N
Molecular Weight173.26 g/mol
Exact Mass173.12
IUPAC NameN-[(1Z)-buta-1,3-dienyl]-4-methylcyclohepta-1,4,6-trien-1-amine
SMILESC=C/C=C\NC1=CCC(C)=CC=C1
InChIInChI=1S/C12H15N/c1-3-4-10-13-12-7-5-6-11(2)8-9-12/h3-7,9-10,13H,1,8H2,2H3/b10-4-
InChIKeyRVDUOMDNHIFXHJ-WMZJFQQLSA-N
XLogP3.07
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.26
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze N-[(1Z)-buta-1,3-dienyl]-4-methylcyclohepta-1,4,6-trien-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(1Z)-buta-1,3-dienyl]-4-methylcyclohepta-1,4,6-trien-1-amine?
The IUPAC name of N-[(1Z)-buta-1,3-dienyl]-4-methylcyclohepta-1,4,6-trien-1-amine (CID 142113220) is N-[(1Z)-buta-1,3-dienyl]-4-methylcyclohepta-1,4,6-trien-1-amine.
What is the SMILES notation for N-[(1Z)-buta-1,3-dienyl]-4-methylcyclohepta-1,4,6-trien-1-amine?
The canonical SMILES for N-[(1Z)-buta-1,3-dienyl]-4-methylcyclohepta-1,4,6-trien-1-amine is C=C/C=C\NC1=CCC(C)=CC=C1.
What is the InChIKey of N-[(1Z)-buta-1,3-dienyl]-4-methylcyclohepta-1,4,6-trien-1-amine?
The InChIKey is RVDUOMDNHIFXHJ-WMZJFQQLSA-N. The full InChI is InChI=1S/C12H15N/c1-3-4-10-13-12-7-5-6-11(2)8-9-12/h3-7,9-10,13H,1,8H2,2H3/b10-4-.
What are the key properties of N-[(1Z)-buta-1,3-dienyl]-4-methylcyclohepta-1,4,6-trien-1-amine?
N-[(1Z)-buta-1,3-dienyl]-4-methylcyclohepta-1,4,6-trien-1-amine has a molecular weight of 173.26 g/mol, XLogP of 3.07, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1Z)-buta-1,3-dienyl]-4-methylcyclohepta-1,4,6-trien-1-amine is sourced from PubChem (CID 142113220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).