N-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl]-1-(furan-2-yl)methanamine

C16H18ClNO3 — CID 4723923

IUPACN-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl]-1-(furan-2-yl)methanamine
SMILESC=CCOc1c(Cl)cc(CNCc2ccco2)cc1OC
InChIInChI=1S/C16H18ClNO3/c1-3-6-21-16-14(17)8-12(9-15(16)19-2)10-18-11-13-5-4-7-20-13/h3-5,7-9,18H,1,6,10-11H2,2H3
InChIKeyFKTGUIOZTJJOCR-UHFFFAOYSA-N
MW307.78 g/mol
LogP3.80
Rot. Bonds8

About N-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl]-1-(furan-2-yl)methanamine

N-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl]-1-(furan-2-yl)methanamine (PubChem CID 4723923) has the molecular formula C16H18ClNO3 and a molecular weight of 307.78 g/mol. Its IUPAC name is N-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl]-1-(furan-2-yl)methanamine.

Molecular Properties

Compound NameN-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl]-1-(furan-2-yl)methanamine
PubChem CID4723923
Molecular FormulaC16H18ClNO3
Molecular Weight307.78 g/mol
Exact Mass307.10
IUPAC NameN-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl]-1-(furan-2-yl)methanamine
SMILESC=CCOc1c(Cl)cc(CNCc2ccco2)cc1OC
InChIInChI=1S/C16H18ClNO3/c1-3-6-21-16-14(17)8-12(9-15(16)19-2)10-18-11-13-5-4-7-20-13/h3-5,7-9,18H,1,6,10-11H2,2H3
InChIKeyFKTGUIOZTJJOCR-UHFFFAOYSA-N
XLogP3.80
TPSA43.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.78
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl]-1-(4-methylphenyl)methanamine;hydrochloride
CID 17332568
N-[(4-ethoxy-3-methoxy-5-prop-2-enylphenyl)methyl]-1-(furan-2-yl)methanamine
CID 17213414
N-[(3,5-dichloro-4-ethoxyphenyl)methyl]-1-(furan-2-yl)methanamine
CID 17158546
N-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl]butan-1-amine
CID 2958646
N-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl]-3-methoxypropan-1-amine
CID 17209419
N'-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl]-N-ethylpropane-1,3-diamine;dihydrochloride
CID 17215707
4-[(furan-2-ylmethylamino)methyl]-2,6-dimethoxyphenol;hydrochloride
CID 24746812
5-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylamino]pentan-1-ol;hydrochloride
CID 17211747
5-chloro-N-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl]-2-methylaniline
CID 2197765
N-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl]-1-(oxolan-2-yl)methanamine
CID 4716124
N-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl]-1-(oxolan-2-yl)methanamine;hydrochloride
CID 17290301
N-[(3,5-dimethoxy-4-prop-2-enoxyphenyl)methyl]ethanamine
CID 60888312

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl]-1-(furan-2-yl)methanamine?
The IUPAC name of N-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl]-1-(furan-2-yl)methanamine (CID 4723923) is N-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl]-1-(furan-2-yl)methanamine.
What is the SMILES notation for N-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl]-1-(furan-2-yl)methanamine?
The canonical SMILES for N-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl]-1-(furan-2-yl)methanamine is C=CCOc1c(Cl)cc(CNCc2ccco2)cc1OC.
What is the InChIKey of N-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl]-1-(furan-2-yl)methanamine?
The InChIKey is FKTGUIOZTJJOCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNO3/c1-3-6-21-16-14(17)8-12(9-15(16)19-2)10-18-11-13-5-4-7-20-13/h3-5,7-9,18H,1,6,10-11H2,2H3.
What are the key properties of N-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl]-1-(furan-2-yl)methanamine?
N-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl]-1-(furan-2-yl)methanamine has a molecular weight of 307.78 g/mol, XLogP of 3.80, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl]-1-(furan-2-yl)methanamine is sourced from PubChem (CID 4723923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).