N-[(2-chloro-4,5-dimethoxyphenyl)methyl]-1-[3-(2-methylprop-2-enoxy)phenyl]methanamine

C20H24ClNO3 — CID 54855852

IUPACN-[(2-chloro-4,5-dimethoxyphenyl)methyl]-1-[3-(2-methylprop-2-enoxy)phenyl]methanamine
SMILESC=C(C)COc1cccc(CNCc2cc(OC)c(OC)cc2Cl)c1
InChIInChI=1S/C20H24ClNO3/c1-14(2)13-25-17-7-5-6-15(8-17)11-22-12-16-9-19(23-3)20(24-4)10-18(16)21/h5-10,22H,1,11-13H2,2-4H3
InChIKeyJSLSOKNUAQTTFY-UHFFFAOYSA-N
MW361.87 g/mol
LogP4.60
Rot. Bonds9

About N-[(2-chloro-4,5-dimethoxyphenyl)methyl]-1-[3-(2-methylprop-2-enoxy)phenyl]methanamine

N-[(2-chloro-4,5-dimethoxyphenyl)methyl]-1-[3-(2-methylprop-2-enoxy)phenyl]methanamine (PubChem CID 54855852) has the molecular formula C20H24ClNO3 and a molecular weight of 361.87 g/mol. Its IUPAC name is N-[(2-chloro-4,5-dimethoxyphenyl)methyl]-1-[3-(2-methylprop-2-enoxy)phenyl]methanamine.

Molecular Properties

Compound NameN-[(2-chloro-4,5-dimethoxyphenyl)methyl]-1-[3-(2-methylprop-2-enoxy)phenyl]methanamine
PubChem CID54855852
Molecular FormulaC20H24ClNO3
Molecular Weight361.87 g/mol
Exact Mass361.14
IUPAC NameN-[(2-chloro-4,5-dimethoxyphenyl)methyl]-1-[3-(2-methylprop-2-enoxy)phenyl]methanamine
SMILESC=C(C)COc1cccc(CNCc2cc(OC)c(OC)cc2Cl)c1
InChIInChI=1S/C20H24ClNO3/c1-14(2)13-25-17-7-5-6-15(8-17)11-22-12-16-9-19(23-3)20(24-4)10-18(16)21/h5-10,22H,1,11-13H2,2-4H3
InChIKeyJSLSOKNUAQTTFY-UHFFFAOYSA-N
XLogP4.60
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.87
LogP ≤ 54.60
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-[(2-chloro-4,5-dimethoxyphenyl)methyl]-1-[3-(2-methoxyethoxy)phenyl]methanamine
CID 54855853
N-[[3-(2-methylprop-2-enoxy)phenyl]methyl]ethanamine
CID 54849949
N-[(2-chloro-4,5-dimethoxyphenyl)methyl]-2-(3-ethylphenoxy)acetamide
CID 54785354
N-[(2-chloro-4,5-dimethoxyphenyl)methyl]-1-pyridin-3-ylmethanamine
CID 54855342
N-[[3-methoxy-4-(2-methylprop-2-enoxy)phenyl]methyl]-1-phenylmethanamine
CID 54847984
N-[(2-chloro-4,5-dimethoxyphenyl)methyl]-1-(3-methoxy-4-phenylmethoxyphenyl)methanamine
CID 54855533
N-[[3-methoxy-2-(2-methylprop-2-enoxy)phenyl]methyl]-1-phenylmethanamine
CID 54847985
N-[(2-chlorophenyl)methyl]-1-[3-methoxy-2-(2-methylprop-2-enoxy)phenyl]methanamine
CID 54849115
N-[(2-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]-1-(4-methoxyphenyl)methanamine
CID 66529102
4-[[[3-(2-methylprop-2-enoxy)phenyl]methylamino]methyl]benzenesulfonamide
CID 46998054
N-[(2-chloro-4,5-dimethoxyphenyl)methyl]-1-(2-phenylmethoxyphenyl)methanamine
CID 54855813
N-[(3-chloro-4-methoxyphenyl)methyl]-1-(3-methoxyphenyl)methanamine
CID 65022037

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-4,5-dimethoxyphenyl)methyl]-1-[3-(2-methylprop-2-enoxy)phenyl]methanamine?
The IUPAC name of N-[(2-chloro-4,5-dimethoxyphenyl)methyl]-1-[3-(2-methylprop-2-enoxy)phenyl]methanamine (CID 54855852) is N-[(2-chloro-4,5-dimethoxyphenyl)methyl]-1-[3-(2-methylprop-2-enoxy)phenyl]methanamine.
What is the SMILES notation for N-[(2-chloro-4,5-dimethoxyphenyl)methyl]-1-[3-(2-methylprop-2-enoxy)phenyl]methanamine?
The canonical SMILES for N-[(2-chloro-4,5-dimethoxyphenyl)methyl]-1-[3-(2-methylprop-2-enoxy)phenyl]methanamine is C=C(C)COc1cccc(CNCc2cc(OC)c(OC)cc2Cl)c1.
What is the InChIKey of N-[(2-chloro-4,5-dimethoxyphenyl)methyl]-1-[3-(2-methylprop-2-enoxy)phenyl]methanamine?
The InChIKey is JSLSOKNUAQTTFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClNO3/c1-14(2)13-25-17-7-5-6-15(8-17)11-22-12-16-9-19(23-3)20(24-4)10-18(16)21/h5-10,22H,1,11-13H2,2-4H3.
What are the key properties of N-[(2-chloro-4,5-dimethoxyphenyl)methyl]-1-[3-(2-methylprop-2-enoxy)phenyl]methanamine?
N-[(2-chloro-4,5-dimethoxyphenyl)methyl]-1-[3-(2-methylprop-2-enoxy)phenyl]methanamine has a molecular weight of 361.87 g/mol, XLogP of 4.60, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-4,5-dimethoxyphenyl)methyl]-1-[3-(2-methylprop-2-enoxy)phenyl]methanamine is sourced from PubChem (CID 54855852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).