N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)pent-3-yn-1-amine

C14H17N — CID 104807157

IUPACN-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)pent-3-yn-1-amine
SMILESCC#CCCNCC1Cc2ccccc21
InChIInChI=1S/C14H17N/c1-2-3-6-9-15-11-13-10-12-7-4-5-8-14(12)13/h4-5,7-8,13,15H,6,9-11H2,1H3
InChIKeyPXIUPZGTILAOOA-UHFFFAOYSA-N
MW199.30 g/mol
LogP2.33
Rot. Bonds4

About N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)pent-3-yn-1-amine

N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)pent-3-yn-1-amine (PubChem CID 104807157) has the molecular formula C14H17N and a molecular weight of 199.30 g/mol. Its IUPAC name is N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)pent-3-yn-1-amine.

Molecular Properties

Compound NameN-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)pent-3-yn-1-amine
PubChem CID104807157
Molecular FormulaC14H17N
Molecular Weight199.30 g/mol
Exact Mass199.14
IUPAC NameN-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)pent-3-yn-1-amine
SMILESCC#CCCNCC1Cc2ccccc21
InChIInChI=1S/C14H17N/c1-2-3-6-9-15-11-13-10-12-7-4-5-8-14(12)13/h4-5,7-8,13,15H,6,9-11H2,1H3
InChIKeyPXIUPZGTILAOOA-UHFFFAOYSA-N
XLogP2.33
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.30
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)pent-3-yn-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

Related Compounds

N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-bromoethanamine
CID 114505182
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)heptan-1-amine
CID 54922061
4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-2-methylbutan-2-ol
CID 79356097
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-N'-methyl-N'-propan-2-ylethane-1,2-diamine
CID 66419100
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-(2-methoxyethoxy)ethanamine
CID 66418901
3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)propanamide
CID 66418506
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-propoxypropan-1-amine
CID 82940467
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-[(1-methylcyclobutyl)methyl]methanamine
CID 106813123
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-[(1-methylcyclopropyl)methyl]methanamine
CID 107166183
(2R)-1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)propan-2-ol
CID 106932270
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-[(2,4,5-trimethylphenyl)methyl]methanamine
CID 60816794
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2,2-difluoroethanamine
CID 66396572

Frequently Asked Questions

What is the IUPAC name of N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)pent-3-yn-1-amine?
The IUPAC name of N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)pent-3-yn-1-amine (CID 104807157) is N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)pent-3-yn-1-amine.
What is the SMILES notation for N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)pent-3-yn-1-amine?
The canonical SMILES for N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)pent-3-yn-1-amine is CC#CCCNCC1Cc2ccccc21.
What is the InChIKey of N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)pent-3-yn-1-amine?
The InChIKey is PXIUPZGTILAOOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N/c1-2-3-6-9-15-11-13-10-12-7-4-5-8-14(12)13/h4-5,7-8,13,15H,6,9-11H2,1H3.
What are the key properties of N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)pent-3-yn-1-amine?
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)pent-3-yn-1-amine has a molecular weight of 199.30 g/mol, XLogP of 2.33, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)pent-3-yn-1-amine is sourced from PubChem (CID 104807157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).