4-chloro-N-(1,3-dioxan-4-ylmethyl)-2-methoxy-5-methylaniline

C13H18ClNO3 — CID 81101301

IUPAC4-chloro-N-(1,3-dioxan-4-ylmethyl)-2-methoxy-5-methylaniline
SMILESCOc1cc(Cl)c(C)cc1NCC1CCOCO1
InChIInChI=1S/C13H18ClNO3/c1-9-5-12(13(16-2)6-11(9)14)15-7-10-3-4-17-8-18-10/h5-6,10,15H,3-4,7-8H2,1-2H3
InChIKeyDZGDLZVKLJMGQX-UHFFFAOYSA-N
MW271.74 g/mol
LogP2.83
Rot. Bonds4

About 4-chloro-N-(1,3-dioxan-4-ylmethyl)-2-methoxy-5-methylaniline

4-chloro-N-(1,3-dioxan-4-ylmethyl)-2-methoxy-5-methylaniline (PubChem CID 81101301) has the molecular formula C13H18ClNO3 and a molecular weight of 271.74 g/mol. Its IUPAC name is 4-chloro-N-(1,3-dioxan-4-ylmethyl)-2-methoxy-5-methylaniline.

Molecular Properties

Compound Name4-chloro-N-(1,3-dioxan-4-ylmethyl)-2-methoxy-5-methylaniline
PubChem CID81101301
Molecular FormulaC13H18ClNO3
Molecular Weight271.74 g/mol
Exact Mass271.10
IUPAC Name4-chloro-N-(1,3-dioxan-4-ylmethyl)-2-methoxy-5-methylaniline
SMILESCOc1cc(Cl)c(C)cc1NCC1CCOCO1
InChIInChI=1S/C13H18ClNO3/c1-9-5-12(13(16-2)6-11(9)14)15-7-10-3-4-17-8-18-10/h5-6,10,15H,3-4,7-8H2,1-2H3
InChIKeyDZGDLZVKLJMGQX-UHFFFAOYSA-N
XLogP2.83
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.74
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,3-dioxan-4-ylmethyl)-2,4-dimethoxyaniline
CID 81101068
2-chloro-N-(1,3-dioxan-4-ylmethyl)-4-methylaniline
CID 81102036
4-chloro-N-[(5,5-dimethyloxolan-2-yl)methyl]-2-methoxy-5-methylaniline
CID 116521073
N-(1,3-dioxan-4-ylmethyl)-2-fluoro-5-methoxyaniline
CID 81093394
4-N-(4-chloro-2-methoxy-5-methylphenyl)-2-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine
CID 112886964
1-(4-chloro-2-methoxy-5-methylphenyl)-3-(oxolan-2-ylmethyl)urea
CID 47196268
2,5-dichloro-4-methyl-N-(oxan-2-ylmethyl)aniline
CID 104726778
4-chloro-N-[(4-ethylmorpholin-2-yl)methyl]-2,5-dimethoxyaniline
CID 79164835
4-chloro-N-[(2,5-difluorophenyl)methyl]-2-methoxy-5-methylaniline
CID 43312549
5-chloro-2,4-dimethoxy-N-[(4-methylmorpholin-2-yl)methyl]aniline
CID 79172466
N-(1,3-dioxan-4-ylmethyl)-2-methylsulfanylaniline
CID 104952378
4-chloro-N-cyclopentyl-2-methoxy-5-methylaniline
CID 30050493

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(1,3-dioxan-4-ylmethyl)-2-methoxy-5-methylaniline?
The IUPAC name of 4-chloro-N-(1,3-dioxan-4-ylmethyl)-2-methoxy-5-methylaniline (CID 81101301) is 4-chloro-N-(1,3-dioxan-4-ylmethyl)-2-methoxy-5-methylaniline.
What is the SMILES notation for 4-chloro-N-(1,3-dioxan-4-ylmethyl)-2-methoxy-5-methylaniline?
The canonical SMILES for 4-chloro-N-(1,3-dioxan-4-ylmethyl)-2-methoxy-5-methylaniline is COc1cc(Cl)c(C)cc1NCC1CCOCO1.
What is the InChIKey of 4-chloro-N-(1,3-dioxan-4-ylmethyl)-2-methoxy-5-methylaniline?
The InChIKey is DZGDLZVKLJMGQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO3/c1-9-5-12(13(16-2)6-11(9)14)15-7-10-3-4-17-8-18-10/h5-6,10,15H,3-4,7-8H2,1-2H3.
What are the key properties of 4-chloro-N-(1,3-dioxan-4-ylmethyl)-2-methoxy-5-methylaniline?
4-chloro-N-(1,3-dioxan-4-ylmethyl)-2-methoxy-5-methylaniline has a molecular weight of 271.74 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(1,3-dioxan-4-ylmethyl)-2-methoxy-5-methylaniline is sourced from PubChem (CID 81101301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).