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

C12H16ClNO2 — CID 81102036

IUPAC2-chloro-N-(1,3-dioxan-4-ylmethyl)-4-methylaniline
SMILESCc1ccc(NCC2CCOCO2)c(Cl)c1
InChIInChI=1S/C12H16ClNO2/c1-9-2-3-12(11(13)6-9)14-7-10-4-5-15-8-16-10/h2-3,6,10,14H,4-5,7-8H2,1H3
InChIKeySYEZEMUSPMVJDT-UHFFFAOYSA-N
MW241.72 g/mol
LogP2.82
Rot. Bonds3

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

2-chloro-N-(1,3-dioxan-4-ylmethyl)-4-methylaniline (PubChem CID 81102036) has the molecular formula C12H16ClNO2 and a molecular weight of 241.72 g/mol. Its IUPAC name is 2-chloro-N-(1,3-dioxan-4-ylmethyl)-4-methylaniline.

Molecular Properties

Compound Name2-chloro-N-(1,3-dioxan-4-ylmethyl)-4-methylaniline
PubChem CID81102036
Molecular FormulaC12H16ClNO2
Molecular Weight241.72 g/mol
Exact Mass241.09
IUPAC Name2-chloro-N-(1,3-dioxan-4-ylmethyl)-4-methylaniline
SMILESCc1ccc(NCC2CCOCO2)c(Cl)c1
InChIInChI=1S/C12H16ClNO2/c1-9-2-3-12(11(13)6-9)14-7-10-4-5-15-8-16-10/h2-3,6,10,14H,4-5,7-8H2,1H3
InChIKeySYEZEMUSPMVJDT-UHFFFAOYSA-N
XLogP2.82
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.72
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-chloro-N-(1,3-dioxan-4-ylmethyl)-2-methoxy-5-methylaniline
CID 81101301
N-(1,3-dioxan-4-ylmethyl)-2,4-dimethoxyaniline
CID 81101068
2-chloro-4-methyl-N-(piperidin-2-ylmethyl)aniline
CID 106633070
N-(1,3-dioxan-4-ylmethyl)-2-methylsulfanylaniline
CID 104952378
N-(1,3-dioxan-4-ylmethyl)-2-propan-2-ylaniline
CID 81101182
4-bromo-N-(1,3-dioxan-4-ylmethyl)aniline
CID 78997204
N-[(4-tert-butylcyclohexyl)methyl]-2-chloro-4-methylaniline
CID 104574833
2-chloro-4-methyl-N-[(1-methylpiperidin-4-yl)methyl]aniline
CID 62654344
N-(1,3-dioxan-4-ylmethyl)-2-fluoro-5-methoxyaniline
CID 81093394
N-(1,3-dioxan-4-ylmethyl)-2,6-difluoro-3-methylaniline
CID 82818649
2,4-dimethyl-N-(oxolan-3-ylmethyl)aniline
CID 43189804
2,5-dichloro-4-methyl-N-(oxan-2-ylmethyl)aniline
CID 104726778

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(1,3-dioxan-4-ylmethyl)-4-methylaniline?
The IUPAC name of 2-chloro-N-(1,3-dioxan-4-ylmethyl)-4-methylaniline (CID 81102036) is 2-chloro-N-(1,3-dioxan-4-ylmethyl)-4-methylaniline.
What is the SMILES notation for 2-chloro-N-(1,3-dioxan-4-ylmethyl)-4-methylaniline?
The canonical SMILES for 2-chloro-N-(1,3-dioxan-4-ylmethyl)-4-methylaniline is Cc1ccc(NCC2CCOCO2)c(Cl)c1.
What is the InChIKey of 2-chloro-N-(1,3-dioxan-4-ylmethyl)-4-methylaniline?
The InChIKey is SYEZEMUSPMVJDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO2/c1-9-2-3-12(11(13)6-9)14-7-10-4-5-15-8-16-10/h2-3,6,10,14H,4-5,7-8H2,1H3.
What are the key properties of 2-chloro-N-(1,3-dioxan-4-ylmethyl)-4-methylaniline?
2-chloro-N-(1,3-dioxan-4-ylmethyl)-4-methylaniline has a molecular weight of 241.72 g/mol, XLogP of 2.82, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(1,3-dioxan-4-ylmethyl)-4-methylaniline is sourced from PubChem (CID 81102036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).