3-cyclohepta-1,3,6-trien-1-yl-N-methylpropan-1-amine

C11H17N — CID 142019020

IUPAC3-cyclohepta-1,3,6-trien-1-yl-N-methylpropan-1-amine
SMILESCNCCCC1=CC=CCC=C1
InChIInChI=1S/C11H17N/c1-12-10-6-9-11-7-4-2-3-5-8-11/h2,4-5,7-8,12H,3,6,9-10H2,1H3
InChIKeyZIMIMZWALVYXEH-UHFFFAOYSA-N
MW163.26 g/mol
LogP2.43
Rot. Bonds4

About 3-cyclohepta-1,3,6-trien-1-yl-N-methylpropan-1-amine

3-cyclohepta-1,3,6-trien-1-yl-N-methylpropan-1-amine (PubChem CID 142019020) has the molecular formula C11H17N and a molecular weight of 163.26 g/mol. Its IUPAC name is 3-cyclohepta-1,3,6-trien-1-yl-N-methylpropan-1-amine.

Molecular Properties

Compound Name3-cyclohepta-1,3,6-trien-1-yl-N-methylpropan-1-amine
PubChem CID142019020
Molecular FormulaC11H17N
Molecular Weight163.26 g/mol
Exact Mass163.14
IUPAC Name3-cyclohepta-1,3,6-trien-1-yl-N-methylpropan-1-amine
SMILESCNCCCC1=CC=CCC=C1
InChIInChI=1S/C11H17N/c1-12-10-6-9-11-7-4-2-3-5-8-11/h2,4-5,7-8,12H,3,6,9-10H2,1H3
InChIKeyZIMIMZWALVYXEH-UHFFFAOYSA-N
XLogP2.43
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.26
LogP ≤ 52.43
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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Related Compounds

1-(Cyclohexa-1,4-dien-1-yl)-N-methylpropan-2-amine
CID 57487843
2-Azasqualene
CID 17754176
(2,6-Dimethylhept-5-en-1-yl)(methyl)amine
CID 146817482
Azepine-5-propanamine
CID 21645023
2-cyclopenta-1,3-dien-1-yl-N-methylethanamine
CID 15392411
2-(2-fluorocyclohexa-1,5-dien-1-yl)-N-methylethanamine
CID 89035224
(3Z)-N-(2-fluoroethyl)-3-[(Z)-prop-1-enyl]hexa-3,5-dien-1-amine
CID 89153630
(4E)-N-butyl-4-[(Z)-prop-1-enyl]-5-(trifluoromethyl)hepta-4,6-dien-1-amine
CID 89320137
7-fluoro-N,3-dimethyl-4-methylideneocta-5,7-dien-1-amine
CID 123382807
2-(2-fluorocyclohexa-1,3-dien-1-yl)-N-methylethanamine
CID 123678062
(Z)-4-[(Z)-3-fluoroprop-1-enyl]-N,3-dimethylhept-4-en-1-amine
CID 129210432
N'-[(Z,9S)-9-fluoro-4-methylidenedec-5-enyl]-N-methylpropane-1,3-diamine
CID 137402236

Frequently Asked Questions

What is the IUPAC name of 3-cyclohepta-1,3,6-trien-1-yl-N-methylpropan-1-amine?
The IUPAC name of 3-cyclohepta-1,3,6-trien-1-yl-N-methylpropan-1-amine (CID 142019020) is 3-cyclohepta-1,3,6-trien-1-yl-N-methylpropan-1-amine.
What is the SMILES notation for 3-cyclohepta-1,3,6-trien-1-yl-N-methylpropan-1-amine?
The canonical SMILES for 3-cyclohepta-1,3,6-trien-1-yl-N-methylpropan-1-amine is CNCCCC1=CC=CCC=C1.
What is the InChIKey of 3-cyclohepta-1,3,6-trien-1-yl-N-methylpropan-1-amine?
The InChIKey is ZIMIMZWALVYXEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N/c1-12-10-6-9-11-7-4-2-3-5-8-11/h2,4-5,7-8,12H,3,6,9-10H2,1H3.
What are the key properties of 3-cyclohepta-1,3,6-trien-1-yl-N-methylpropan-1-amine?
3-cyclohepta-1,3,6-trien-1-yl-N-methylpropan-1-amine has a molecular weight of 163.26 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohepta-1,3,6-trien-1-yl-N-methylpropan-1-amine is sourced from PubChem (CID 142019020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).