N-[(3-chloro-4-methoxyphenyl)-(2,4,5-trimethylfuran-3-yl)methyl]ethanamine

C17H22ClNO2 — CID 65152874

IUPACN-[(3-chloro-4-methoxyphenyl)-(2,4,5-trimethylfuran-3-yl)methyl]ethanamine
SMILESCCNC(c1ccc(OC)c(Cl)c1)c1c(C)oc(C)c1C
InChIInChI=1S/C17H22ClNO2/c1-6-19-17(16-10(2)11(3)21-12(16)4)13-7-8-15(20-5)14(18)9-13/h7-9,17,19H,6H2,1-5H3
InChIKeyROSSDWSWOMGPAP-UHFFFAOYSA-N
MW307.82 g/mol
LogP4.57
Rot. Bonds5

About N-[(3-chloro-4-methoxyphenyl)-(2,4,5-trimethylfuran-3-yl)methyl]ethanamine

N-[(3-chloro-4-methoxyphenyl)-(2,4,5-trimethylfuran-3-yl)methyl]ethanamine (PubChem CID 65152874) has the molecular formula C17H22ClNO2 and a molecular weight of 307.82 g/mol. Its IUPAC name is N-[(3-chloro-4-methoxyphenyl)-(2,4,5-trimethylfuran-3-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(3-chloro-4-methoxyphenyl)-(2,4,5-trimethylfuran-3-yl)methyl]ethanamine
PubChem CID65152874
Molecular FormulaC17H22ClNO2
Molecular Weight307.82 g/mol
Exact Mass307.13
IUPAC NameN-[(3-chloro-4-methoxyphenyl)-(2,4,5-trimethylfuran-3-yl)methyl]ethanamine
SMILESCCNC(c1ccc(OC)c(Cl)c1)c1c(C)oc(C)c1C
InChIInChI=1S/C17H22ClNO2/c1-6-19-17(16-10(2)11(3)21-12(16)4)13-7-8-15(20-5)14(18)9-13/h7-9,17,19H,6H2,1-5H3
InChIKeyROSSDWSWOMGPAP-UHFFFAOYSA-N
XLogP4.57
TPSA34.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.82
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3-chloro-4-fluorophenyl)-(3-chloro-4-methoxyphenyl)methyl]ethanamine
CID 82872461
N-[(3-chloro-4-methoxyphenyl)-(3-chloro-5-methylphenyl)methyl]ethanamine
CID 81315754
N-[(3-chloro-4-methoxyphenyl)-(4-methylthiophen-3-yl)methyl]ethanamine
CID 79802713
N-[(2-bromo-4-chlorophenyl)-(3-chloro-4-methoxyphenyl)methyl]ethanamine
CID 107987395
N-[(3-bromo-4-methoxyphenyl)-(2,6-dichlorophenyl)methyl]ethanamine
CID 43487810
N-[(2-chloro-3-fluorophenyl)-(3-chloro-4-methoxyphenyl)methyl]ethanamine
CID 81454945
N-[(3,4-dimethylphenyl)-(2,4,5-trimethylfuran-3-yl)methyl]propan-1-amine
CID 65153418
N-[(3,4-dichlorophenyl)-(2-fluoro-6-methoxyphenyl)methyl]ethanamine
CID 65433237
N-[(2-bromo-3-fluorophenyl)-(3-chloro-4-methoxyphenyl)methyl]ethanamine
CID 81499377
N-[(3-chlorothiophen-2-yl)-(2,4,5-trimethylfuran-3-yl)methyl]ethanamine
CID 80529030
1-(3-chloro-4-methoxyphenyl)-N-ethylpentan-1-amine
CID 43488519
N-[(3-chloro-5-methylphenyl)-(4-methoxy-3-methylphenyl)methyl]ethanamine
CID 81316265

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-methoxyphenyl)-(2,4,5-trimethylfuran-3-yl)methyl]ethanamine?
The IUPAC name of N-[(3-chloro-4-methoxyphenyl)-(2,4,5-trimethylfuran-3-yl)methyl]ethanamine (CID 65152874) is N-[(3-chloro-4-methoxyphenyl)-(2,4,5-trimethylfuran-3-yl)methyl]ethanamine.
What is the SMILES notation for N-[(3-chloro-4-methoxyphenyl)-(2,4,5-trimethylfuran-3-yl)methyl]ethanamine?
The canonical SMILES for N-[(3-chloro-4-methoxyphenyl)-(2,4,5-trimethylfuran-3-yl)methyl]ethanamine is CCNC(c1ccc(OC)c(Cl)c1)c1c(C)oc(C)c1C.
What is the InChIKey of N-[(3-chloro-4-methoxyphenyl)-(2,4,5-trimethylfuran-3-yl)methyl]ethanamine?
The InChIKey is ROSSDWSWOMGPAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClNO2/c1-6-19-17(16-10(2)11(3)21-12(16)4)13-7-8-15(20-5)14(18)9-13/h7-9,17,19H,6H2,1-5H3.
What are the key properties of N-[(3-chloro-4-methoxyphenyl)-(2,4,5-trimethylfuran-3-yl)methyl]ethanamine?
N-[(3-chloro-4-methoxyphenyl)-(2,4,5-trimethylfuran-3-yl)methyl]ethanamine has a molecular weight of 307.82 g/mol, XLogP of 4.57, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-methoxyphenyl)-(2,4,5-trimethylfuran-3-yl)methyl]ethanamine is sourced from PubChem (CID 65152874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).