N-(3-chloro-4-propoxyphenyl)bicyclo[3.2.0]hept-3-en-6-amine

C16H20ClNO — CID 60935728

IUPACN-(3-chloro-4-propoxyphenyl)bicyclo[3.2.0]hept-3-en-6-amine
SMILESCCCOc1ccc(NC2CC3CC=CC32)cc1Cl
InChIInChI=1S/C16H20ClNO/c1-2-8-19-16-7-6-12(10-14(16)17)18-15-9-11-4-3-5-13(11)15/h3,5-7,10-11,13,15,18H,2,4,8-9H2,1H3
InChIKeyBDXWVCCZMLHMED-UHFFFAOYSA-N
MW277.80 g/mol
LogP4.51
Rot. Bonds5

About N-(3-chloro-4-propoxyphenyl)bicyclo[3.2.0]hept-3-en-6-amine

N-(3-chloro-4-propoxyphenyl)bicyclo[3.2.0]hept-3-en-6-amine (PubChem CID 60935728) has the molecular formula C16H20ClNO and a molecular weight of 277.80 g/mol. Its IUPAC name is N-(3-chloro-4-propoxyphenyl)bicyclo[3.2.0]hept-3-en-6-amine.

Molecular Properties

Compound NameN-(3-chloro-4-propoxyphenyl)bicyclo[3.2.0]hept-3-en-6-amine
PubChem CID60935728
Molecular FormulaC16H20ClNO
Molecular Weight277.80 g/mol
Exact Mass277.12
IUPAC NameN-(3-chloro-4-propoxyphenyl)bicyclo[3.2.0]hept-3-en-6-amine
SMILESCCCOc1ccc(NC2CC3CC=CC32)cc1Cl
InChIInChI=1S/C16H20ClNO/c1-2-8-19-16-7-6-12(10-14(16)17)18-15-9-11-4-3-5-13(11)15/h3,5-7,10-11,13,15,18H,2,4,8-9H2,1H3
InChIKeyBDXWVCCZMLHMED-UHFFFAOYSA-N
XLogP4.51
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.80
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze N-(3-chloro-4-propoxyphenyl)bicyclo[3.2.0]hept-3-en-6-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-(3,4-diethoxyphenyl)bicyclo[3.2.0]hept-3-en-6-amine
CID 43760539
5-(6-bicyclo[3.2.0]hept-3-enylamino)-2-chlorobenzamide
CID 43784525
N-[2-(2-methoxyethoxy)-4-methylphenyl]bicyclo[3.2.0]hept-3-en-6-amine
CID 60936556
N-(3-chloro-4-propoxyphenyl)-1-methylpyrrolidin-3-amine
CID 62975993
N-(4-bromo-3-fluorophenyl)bicyclo[3.2.0]hept-3-en-6-amine
CID 65437109
N-(3-bromophenyl)bicyclo[3.2.0]hept-3-en-6-amine
CID 43762853
3-chloro-N-(piperidin-4-ylmethyl)-4-propoxyaniline
CID 79707222
3-chloro-4-ethoxy-N-(3-methylcyclobutyl)aniline
CID 104860046
3-chloro-N-(3,4-dihydro-2H-pyran-2-ylmethyl)-4-propoxyaniline
CID 55030643
N-(5-bromo-2-methoxyphenyl)bicyclo[3.2.0]hept-3-en-6-amine
CID 54968199
N-[4-(6-bicyclo[3.2.0]hept-3-enylamino)-2-methylphenyl]methanesulfonamide
CID 43790084
3-chloro-N-[(3,5-dimethylphenyl)methyl]-4-propoxyaniline
CID 63451065

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-propoxyphenyl)bicyclo[3.2.0]hept-3-en-6-amine?
The IUPAC name of N-(3-chloro-4-propoxyphenyl)bicyclo[3.2.0]hept-3-en-6-amine (CID 60935728) is N-(3-chloro-4-propoxyphenyl)bicyclo[3.2.0]hept-3-en-6-amine.
What is the SMILES notation for N-(3-chloro-4-propoxyphenyl)bicyclo[3.2.0]hept-3-en-6-amine?
The canonical SMILES for N-(3-chloro-4-propoxyphenyl)bicyclo[3.2.0]hept-3-en-6-amine is CCCOc1ccc(NC2CC3CC=CC32)cc1Cl.
What is the InChIKey of N-(3-chloro-4-propoxyphenyl)bicyclo[3.2.0]hept-3-en-6-amine?
The InChIKey is BDXWVCCZMLHMED-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClNO/c1-2-8-19-16-7-6-12(10-14(16)17)18-15-9-11-4-3-5-13(11)15/h3,5-7,10-11,13,15,18H,2,4,8-9H2,1H3.
What are the key properties of N-(3-chloro-4-propoxyphenyl)bicyclo[3.2.0]hept-3-en-6-amine?
N-(3-chloro-4-propoxyphenyl)bicyclo[3.2.0]hept-3-en-6-amine has a molecular weight of 277.80 g/mol, XLogP of 4.51, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-propoxyphenyl)bicyclo[3.2.0]hept-3-en-6-amine is sourced from PubChem (CID 60935728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).