2,5-dichloro-4-methyl-N-(oxan-2-ylmethyl)aniline

C13H17Cl2NO — CID 104726778

IUPAC2,5-dichloro-4-methyl-N-(oxan-2-ylmethyl)aniline
SMILESCc1cc(Cl)c(NCC2CCCCO2)cc1Cl
InChIInChI=1S/C13H17Cl2NO/c1-9-6-12(15)13(7-11(9)14)16-8-10-4-2-3-5-17-10/h6-7,10,16H,2-5,8H2,1H3
InChIKeyBDWLYPCOGQYXDR-UHFFFAOYSA-N
MW274.19 g/mol
LogP4.28
Rot. Bonds3

About 2,5-dichloro-4-methyl-N-(oxan-2-ylmethyl)aniline

2,5-dichloro-4-methyl-N-(oxan-2-ylmethyl)aniline (PubChem CID 104726778) has the molecular formula C13H17Cl2NO and a molecular weight of 274.19 g/mol. Its IUPAC name is 2,5-dichloro-4-methyl-N-(oxan-2-ylmethyl)aniline.

Molecular Properties

Compound Name2,5-dichloro-4-methyl-N-(oxan-2-ylmethyl)aniline
PubChem CID104726778
Molecular FormulaC13H17Cl2NO
Molecular Weight274.19 g/mol
Exact Mass273.07
IUPAC Name2,5-dichloro-4-methyl-N-(oxan-2-ylmethyl)aniline
SMILESCc1cc(Cl)c(NCC2CCCCO2)cc1Cl
InChIInChI=1S/C13H17Cl2NO/c1-9-6-12(15)13(7-11(9)14)16-8-10-4-2-3-5-17-10/h6-7,10,16H,2-5,8H2,1H3
InChIKeyBDWLYPCOGQYXDR-UHFFFAOYSA-N
XLogP4.28
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.19
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2,5-dimethyl-N-(oxan-2-ylmethyl)aniline
CID 43403445
3-chloro-4-(oxolan-2-ylmethylamino)benzoic acid
CID 63087283
4-bromo-2,6-dichloro-N-(oxan-2-ylmethyl)aniline
CID 43591868
6-chloro-2-methyl-N-(oxan-2-ylmethyl)pyrimidin-4-amine
CID 62480935
3,5,6-trichloro-N-(oxan-2-ylmethyl)pyridin-2-amine
CID 102750819
4-methyl-2-(oxan-2-ylmethylamino)benzonitrile
CID 62307968
2-methyl-N-[[(2R)-oxolan-2-yl]methyl]aniline
CID 28585976
2,5-dichloro-4-methyl-N-[(1-methylpiperidin-4-yl)methyl]aniline
CID 104726497
3-chloro-4-(oxolan-2-ylmethylamino)benzenecarbothioamide
CID 55182376
5-methyl-2-(oxan-2-ylmethylamino)benzoic acid
CID 62516569
4-chloro-3-(oxolan-2-ylmethylamino)benzenesulfonamide
CID 82836345
3-methyl-N-(oxan-2-ylmethyl)aniline
CID 43403452

Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-4-methyl-N-(oxan-2-ylmethyl)aniline?
The IUPAC name of 2,5-dichloro-4-methyl-N-(oxan-2-ylmethyl)aniline (CID 104726778) is 2,5-dichloro-4-methyl-N-(oxan-2-ylmethyl)aniline.
What is the SMILES notation for 2,5-dichloro-4-methyl-N-(oxan-2-ylmethyl)aniline?
The canonical SMILES for 2,5-dichloro-4-methyl-N-(oxan-2-ylmethyl)aniline is Cc1cc(Cl)c(NCC2CCCCO2)cc1Cl.
What is the InChIKey of 2,5-dichloro-4-methyl-N-(oxan-2-ylmethyl)aniline?
The InChIKey is BDWLYPCOGQYXDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Cl2NO/c1-9-6-12(15)13(7-11(9)14)16-8-10-4-2-3-5-17-10/h6-7,10,16H,2-5,8H2,1H3.
What are the key properties of 2,5-dichloro-4-methyl-N-(oxan-2-ylmethyl)aniline?
2,5-dichloro-4-methyl-N-(oxan-2-ylmethyl)aniline has a molecular weight of 274.19 g/mol, XLogP of 4.28, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-4-methyl-N-(oxan-2-ylmethyl)aniline is sourced from PubChem (CID 104726778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).