N-[(2-chloro-4,5-dimethoxyphenyl)methyl]-N-methyl-1-(oxan-2-yl)methanamine

C16H24ClNO3 — CID 77096960

IUPACN-[(2-chloro-4,5-dimethoxyphenyl)methyl]-N-methyl-1-(oxan-2-yl)methanamine
SMILESCOc1cc(Cl)c(CN(C)CC2CCCCO2)cc1OC
InChIInChI=1S/C16H24ClNO3/c1-18(11-13-6-4-5-7-21-13)10-12-8-15(19-2)16(20-3)9-14(12)17/h8-9,13H,4-7,10-11H2,1-3H3
InChIKeyGBZSTZJZRLUNAV-UHFFFAOYSA-N
MW313.83 g/mol
LogP3.36
Rot. Bonds6

About N-[(2-chloro-4,5-dimethoxyphenyl)methyl]-N-methyl-1-(oxan-2-yl)methanamine

N-[(2-chloro-4,5-dimethoxyphenyl)methyl]-N-methyl-1-(oxan-2-yl)methanamine (PubChem CID 77096960) has the molecular formula C16H24ClNO3 and a molecular weight of 313.83 g/mol. Its IUPAC name is N-[(2-chloro-4,5-dimethoxyphenyl)methyl]-N-methyl-1-(oxan-2-yl)methanamine.

Molecular Properties

Compound NameN-[(2-chloro-4,5-dimethoxyphenyl)methyl]-N-methyl-1-(oxan-2-yl)methanamine
PubChem CID77096960
Molecular FormulaC16H24ClNO3
Molecular Weight313.83 g/mol
Exact Mass313.14
IUPAC NameN-[(2-chloro-4,5-dimethoxyphenyl)methyl]-N-methyl-1-(oxan-2-yl)methanamine
SMILESCOc1cc(Cl)c(CN(C)CC2CCCCO2)cc1OC
InChIInChI=1S/C16H24ClNO3/c1-18(11-13-6-4-5-7-21-13)10-12-8-15(19-2)16(20-3)9-14(12)17/h8-9,13H,4-7,10-11H2,1-3H3
InChIKeyGBZSTZJZRLUNAV-UHFFFAOYSA-N
XLogP3.36
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.83
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-1-(oxan-2-yl)methanamine
CID 86911707
4-chloro-3-[[methyl(oxolan-2-ylmethyl)amino]methyl]aniline
CID 61430964
1-(3-chloro-4-methoxyphenyl)-2-[methyl(oxan-2-ylmethyl)amino]ethanone
CID 61432505
4-methoxy-2-[[methyl(oxolan-2-ylmethyl)amino]methyl]aniline
CID 113305279
6-chloro-7-hydroxy-4-[[methyl-[[(2S)-oxan-2-yl]methyl]amino]methyl]chromen-2-one
CID 100664792
4-ethoxy-3-[[methyl(oxan-2-ylmethyl)amino]methyl]aniline
CID 61431598
N-[(3-chloro-4-methoxyphenyl)methyl]-N-methyl-2-[(2R)-oxan-2-yl]ethanamine
CID 99931540
6,7-dimethoxy-2-[[methyl-[[(2S)-oxan-2-yl]methyl]amino]methyl]-3H-quinazolin-4-one
CID 136793213
2-[[methyl(oxan-2-ylmethyl)amino]methyl]aniline
CID 43591938
2-methoxy-5-[[methyl(oxan-2-ylmethyl)amino]methyl]benzenecarboximidamide
CID 65339795
N-[(2,3-difluorophenyl)methyl]-N-methyl-1-(oxan-2-yl)methanamine
CID 86825135
[2-ethoxy-5-[[methyl-[[(2S)-oxan-2-yl]methyl]amino]methyl]phenyl]methanol
CID 99940029

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-4,5-dimethoxyphenyl)methyl]-N-methyl-1-(oxan-2-yl)methanamine?
The IUPAC name of N-[(2-chloro-4,5-dimethoxyphenyl)methyl]-N-methyl-1-(oxan-2-yl)methanamine (CID 77096960) is N-[(2-chloro-4,5-dimethoxyphenyl)methyl]-N-methyl-1-(oxan-2-yl)methanamine.
What is the SMILES notation for N-[(2-chloro-4,5-dimethoxyphenyl)methyl]-N-methyl-1-(oxan-2-yl)methanamine?
The canonical SMILES for N-[(2-chloro-4,5-dimethoxyphenyl)methyl]-N-methyl-1-(oxan-2-yl)methanamine is COc1cc(Cl)c(CN(C)CC2CCCCO2)cc1OC.
What is the InChIKey of N-[(2-chloro-4,5-dimethoxyphenyl)methyl]-N-methyl-1-(oxan-2-yl)methanamine?
The InChIKey is GBZSTZJZRLUNAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClNO3/c1-18(11-13-6-4-5-7-21-13)10-12-8-15(19-2)16(20-3)9-14(12)17/h8-9,13H,4-7,10-11H2,1-3H3.
What are the key properties of N-[(2-chloro-4,5-dimethoxyphenyl)methyl]-N-methyl-1-(oxan-2-yl)methanamine?
N-[(2-chloro-4,5-dimethoxyphenyl)methyl]-N-methyl-1-(oxan-2-yl)methanamine has a molecular weight of 313.83 g/mol, XLogP of 3.36, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-4,5-dimethoxyphenyl)methyl]-N-methyl-1-(oxan-2-yl)methanamine is sourced from PubChem (CID 77096960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).