N-[7-bicyclo[4.2.0]octa-1,3,5-trienyl-(3-chloro-4-methoxyphenyl)methyl]ethanamine

C18H20ClNO — CID 66394948

IUPACN-[7-bicyclo[4.2.0]octa-1,3,5-trienyl-(3-chloro-4-methoxyphenyl)methyl]ethanamine
SMILESCCNC(c1ccc(OC)c(Cl)c1)C1Cc2ccccc21
InChIInChI=1S/C18H20ClNO/c1-3-20-18(13-8-9-17(21-2)16(19)11-13)15-10-12-6-4-5-7-14(12)15/h4-9,11,15,18,20H,3,10H2,1-2H3
InChIKeyFENLXGTYXTVRCU-UHFFFAOYSA-N
MW301.82 g/mol
LogP4.34
Rot. Bonds5

About N-[7-bicyclo[4.2.0]octa-1,3,5-trienyl-(3-chloro-4-methoxyphenyl)methyl]ethanamine

N-[7-bicyclo[4.2.0]octa-1,3,5-trienyl-(3-chloro-4-methoxyphenyl)methyl]ethanamine (PubChem CID 66394948) has the molecular formula C18H20ClNO and a molecular weight of 301.82 g/mol. Its IUPAC name is N-[7-bicyclo[4.2.0]octa-1,3,5-trienyl-(3-chloro-4-methoxyphenyl)methyl]ethanamine.

Molecular Properties

Compound NameN-[7-bicyclo[4.2.0]octa-1,3,5-trienyl-(3-chloro-4-methoxyphenyl)methyl]ethanamine
PubChem CID66394948
Molecular FormulaC18H20ClNO
Molecular Weight301.82 g/mol
Exact Mass301.12
IUPAC NameN-[7-bicyclo[4.2.0]octa-1,3,5-trienyl-(3-chloro-4-methoxyphenyl)methyl]ethanamine
SMILESCCNC(c1ccc(OC)c(Cl)c1)C1Cc2ccccc21
InChIInChI=1S/C18H20ClNO/c1-3-20-18(13-8-9-17(21-2)16(19)11-13)15-10-12-6-4-5-7-14(12)15/h4-9,11,15,18,20H,3,10H2,1-2H3
InChIKeyFENLXGTYXTVRCU-UHFFFAOYSA-N
XLogP4.34
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.82
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze N-[7-bicyclo[4.2.0]octa-1,3,5-trienyl-(3-chloro-4-methoxyphenyl)methyl]ethanamine with MolForge

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Related Compounds

N-[(3,4-dichlorophenyl)-(2,3-dihydro-1H-inden-1-yl)methyl]ethanamine
CID 65404174
N-[(3-chloro-4-methoxyphenyl)-(2,2,3,3-tetramethylcyclopropyl)methyl]ethanamine
CID 66477445
N-[7-bicyclo[4.2.0]octa-1,3,5-trienyl-(6-methyl-3-pyridinyl)methyl]ethanamine
CID 64984458
N-[7-bicyclo[4.2.0]octa-1,3,5-trienyl-(3-fluoro-5-methylphenyl)methyl]ethanamine
CID 79703599
N-[(3-chloro-4-methoxyphenyl)-(1,4-dioxan-2-yl)methyl]ethanamine
CID 62800281
N-[2,3-dihydro-1H-inden-1-yl-(4-methoxyphenyl)methyl]ethanamine
CID 65404758
N-[7-bicyclo[4.2.0]octa-1,3,5-trienyl-(2,4,5-trifluorophenyl)methyl]ethanamine
CID 103302514
N-[7-bicyclo[4.2.0]octa-1,3,5-trienyl-(2-ethylpyrazol-3-yl)methyl]ethanamine
CID 64984212
N-[7-bicyclo[4.2.0]octa-1,3,5-trienyl(thiophen-2-yl)methyl]ethanamine
CID 64984504
7-[bromo-(4-methoxy-3-methylphenyl)methyl]bicyclo[4.2.0]octa-1,3,5-triene
CID 66395778
7-[bromo-(2-chloro-4,5-dimethoxyphenyl)methyl]bicyclo[4.2.0]octa-1,3,5-triene
CID 66395194
(3-chloro-4-methoxyphenyl)-(2,3-dihydro-1H-isoindol-1-yl)methanol
CID 65041826

Frequently Asked Questions

What is the IUPAC name of N-[7-bicyclo[4.2.0]octa-1,3,5-trienyl-(3-chloro-4-methoxyphenyl)methyl]ethanamine?
The IUPAC name of N-[7-bicyclo[4.2.0]octa-1,3,5-trienyl-(3-chloro-4-methoxyphenyl)methyl]ethanamine (CID 66394948) is N-[7-bicyclo[4.2.0]octa-1,3,5-trienyl-(3-chloro-4-methoxyphenyl)methyl]ethanamine.
What is the SMILES notation for N-[7-bicyclo[4.2.0]octa-1,3,5-trienyl-(3-chloro-4-methoxyphenyl)methyl]ethanamine?
The canonical SMILES for N-[7-bicyclo[4.2.0]octa-1,3,5-trienyl-(3-chloro-4-methoxyphenyl)methyl]ethanamine is CCNC(c1ccc(OC)c(Cl)c1)C1Cc2ccccc21.
What is the InChIKey of N-[7-bicyclo[4.2.0]octa-1,3,5-trienyl-(3-chloro-4-methoxyphenyl)methyl]ethanamine?
The InChIKey is FENLXGTYXTVRCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClNO/c1-3-20-18(13-8-9-17(21-2)16(19)11-13)15-10-12-6-4-5-7-14(12)15/h4-9,11,15,18,20H,3,10H2,1-2H3.
What are the key properties of N-[7-bicyclo[4.2.0]octa-1,3,5-trienyl-(3-chloro-4-methoxyphenyl)methyl]ethanamine?
N-[7-bicyclo[4.2.0]octa-1,3,5-trienyl-(3-chloro-4-methoxyphenyl)methyl]ethanamine has a molecular weight of 301.82 g/mol, XLogP of 4.34, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-bicyclo[4.2.0]octa-1,3,5-trienyl-(3-chloro-4-methoxyphenyl)methyl]ethanamine is sourced from PubChem (CID 66394948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).