N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-1-(oxan-4-yl)ethanamine

C16H24ClNO3 — CID 103769090

IUPACN-[(3-chloro-4,5-dimethoxyphenyl)methyl]-1-(oxan-4-yl)ethanamine
SMILESCOc1cc(CNC(C)C2CCOCC2)cc(Cl)c1OC
InChIInChI=1S/C16H24ClNO3/c1-11(13-4-6-21-7-5-13)18-10-12-8-14(17)16(20-3)15(9-12)19-2/h8-9,11,13,18H,4-7,10H2,1-3H3
InChIKeyYMWXIRBWYCJKQU-UHFFFAOYSA-N
MW313.83 g/mol
LogP3.26
Rot. Bonds6

About N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-1-(oxan-4-yl)ethanamine

N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-1-(oxan-4-yl)ethanamine (PubChem CID 103769090) has the molecular formula C16H24ClNO3 and a molecular weight of 313.83 g/mol. Its IUPAC name is N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-1-(oxan-4-yl)ethanamine.

Molecular Properties

Compound NameN-[(3-chloro-4,5-dimethoxyphenyl)methyl]-1-(oxan-4-yl)ethanamine
PubChem CID103769090
Molecular FormulaC16H24ClNO3
Molecular Weight313.83 g/mol
Exact Mass313.14
IUPAC NameN-[(3-chloro-4,5-dimethoxyphenyl)methyl]-1-(oxan-4-yl)ethanamine
SMILESCOc1cc(CNC(C)C2CCOCC2)cc(Cl)c1OC
InChIInChI=1S/C16H24ClNO3/c1-11(13-4-6-21-7-5-13)18-10-12-8-14(17)16(20-3)15(9-12)19-2/h8-9,11,13,18H,4-7,10H2,1-3H3
InChIKeyYMWXIRBWYCJKQU-UHFFFAOYSA-N
XLogP3.26
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.83
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(oxolan-3-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]ethanamine
CID 115655170
2-methoxy-4-[[1-(oxan-4-yl)ethylamino]methyl]phenol
CID 103779359
(1S)-N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-cyclohexylethanamine
CID 81390961
N-[(3-chloro-4,5-dimethoxyphenyl)methyl]butan-2-amine;hydrochloride
CID 17292333
N-[(4-chloro-3-fluorophenyl)methyl]-1-(oxan-4-yl)ethanamine
CID 103769034
2-bromo-6-methoxy-4-[[1-(oxolan-3-yl)ethylamino]methyl]phenol
CID 115671294
N-[(2,4-dimethoxyphenyl)methyl]-1-(oxan-4-yl)ethanamine
CID 103769004
N-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]-1,1-dicyclopropylmethanamine
CID 86849128
N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-1-(5-chlorothiophen-2-yl)ethanamine
CID 43432626
N-[(3,5-dibromo-2-methoxyphenyl)methyl]-1-(oxan-4-yl)ethanamine
CID 103769043
(1S)-N-[(3-bromo-2-methoxyphenyl)methyl]-1-(oxan-4-yl)ethanamine
CID 97102481
N-[(3-chloro-4,5-dimethoxyphenyl)methyl]cyclohexanamine
CID 834342

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-1-(oxan-4-yl)ethanamine?
The IUPAC name of N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-1-(oxan-4-yl)ethanamine (CID 103769090) is N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-1-(oxan-4-yl)ethanamine.
What is the SMILES notation for N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-1-(oxan-4-yl)ethanamine?
The canonical SMILES for N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-1-(oxan-4-yl)ethanamine is COc1cc(CNC(C)C2CCOCC2)cc(Cl)c1OC.
What is the InChIKey of N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-1-(oxan-4-yl)ethanamine?
The InChIKey is YMWXIRBWYCJKQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClNO3/c1-11(13-4-6-21-7-5-13)18-10-12-8-14(17)16(20-3)15(9-12)19-2/h8-9,11,13,18H,4-7,10H2,1-3H3.
What are the key properties of N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-1-(oxan-4-yl)ethanamine?
N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-1-(oxan-4-yl)ethanamine has a molecular weight of 313.83 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-1-(oxan-4-yl)ethanamine is sourced from PubChem (CID 103769090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).