1-(4-chloro-2-methylphenyl)-N-[[4-(methylsulfonylmethyl)oxan-4-yl]methyl]methanamine

C16H24ClNO3S — CID 86794725

IUPAC1-(4-chloro-2-methylphenyl)-N-[[4-(methylsulfonylmethyl)oxan-4-yl]methyl]methanamine
SMILESCc1cc(Cl)ccc1CNCC1(CS(C)(=O)=O)CCOCC1
InChIInChI=1S/C16H24ClNO3S/c1-13-9-15(17)4-3-14(13)10-18-11-16(12-22(2,19)20)5-7-21-8-6-16/h3-4,9,18H,5-8,10-12H2,1-2H3
InChIKeyFKWORRGDOCHUHP-UHFFFAOYSA-N
MW345.89 g/mol
LogP2.58
Rot. Bonds6

About 1-(4-chloro-2-methylphenyl)-N-[[4-(methylsulfonylmethyl)oxan-4-yl]methyl]methanamine

1-(4-chloro-2-methylphenyl)-N-[[4-(methylsulfonylmethyl)oxan-4-yl]methyl]methanamine (PubChem CID 86794725) has the molecular formula C16H24ClNO3S and a molecular weight of 345.89 g/mol. Its IUPAC name is 1-(4-chloro-2-methylphenyl)-N-[[4-(methylsulfonylmethyl)oxan-4-yl]methyl]methanamine.

Molecular Properties

Compound Name1-(4-chloro-2-methylphenyl)-N-[[4-(methylsulfonylmethyl)oxan-4-yl]methyl]methanamine
PubChem CID86794725
Molecular FormulaC16H24ClNO3S
Molecular Weight345.89 g/mol
Exact Mass345.12
IUPAC Name1-(4-chloro-2-methylphenyl)-N-[[4-(methylsulfonylmethyl)oxan-4-yl]methyl]methanamine
SMILESCc1cc(Cl)ccc1CNCC1(CS(C)(=O)=O)CCOCC1
InChIInChI=1S/C16H24ClNO3S/c1-13-9-15(17)4-3-14(13)10-18-11-16(12-22(2,19)20)5-7-21-8-6-16/h3-4,9,18H,5-8,10-12H2,1-2H3
InChIKeyFKWORRGDOCHUHP-UHFFFAOYSA-N
XLogP2.58
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.89
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[4-[(2,4-dichlorophenyl)methyl]oxan-4-yl]methyl]ethanamine
CID 55131600
N-methyl-1-[4-(methylsulfonylmethyl)oxan-4-yl]methanamine
CID 139514127
3-[(4-chloro-2-methylphenyl)methylamino]propane-1-sulfonamide
CID 114075417
4-[[(4-chloro-2-fluorophenyl)methylamino]methyl]oxan-4-ol
CID 114842509
1-(6-methyl-3-pyridinyl)-2-[[4-(methylsulfonylmethyl)oxan-4-yl]methylamino]ethanol
CID 167919276
1-(4-chloro-2-methylphenyl)-N-[(2-methylphenyl)methyl]methanamine
CID 104853852
N-[(4-chloro-2-methylphenyl)methyl]-1-cyclopropylmethanamine
CID 104853922
3-[(4-chloro-2-methylphenyl)methylamino]propan-1-ol
CID 104853816
1-(4-chloro-2-fluorophenyl)-N-[(1-ethylcyclopropyl)methyl]methanamine
CID 102609714
2,5,6-trimethyl-N-[[4-(methylsulfonylmethyl)oxan-4-yl]methyl]pyrimidin-4-amine
CID 133405927
[4-[[(3-chloro-4-fluorophenyl)methylamino]methyl]oxan-4-yl]methanol
CID 86814252
N-[(4-chloro-2-methylphenyl)methyl]but-2-yn-1-amine
CID 104854390

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-methylphenyl)-N-[[4-(methylsulfonylmethyl)oxan-4-yl]methyl]methanamine?
The IUPAC name of 1-(4-chloro-2-methylphenyl)-N-[[4-(methylsulfonylmethyl)oxan-4-yl]methyl]methanamine (CID 86794725) is 1-(4-chloro-2-methylphenyl)-N-[[4-(methylsulfonylmethyl)oxan-4-yl]methyl]methanamine.
What is the SMILES notation for 1-(4-chloro-2-methylphenyl)-N-[[4-(methylsulfonylmethyl)oxan-4-yl]methyl]methanamine?
The canonical SMILES for 1-(4-chloro-2-methylphenyl)-N-[[4-(methylsulfonylmethyl)oxan-4-yl]methyl]methanamine is Cc1cc(Cl)ccc1CNCC1(CS(C)(=O)=O)CCOCC1.
What is the InChIKey of 1-(4-chloro-2-methylphenyl)-N-[[4-(methylsulfonylmethyl)oxan-4-yl]methyl]methanamine?
The InChIKey is FKWORRGDOCHUHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClNO3S/c1-13-9-15(17)4-3-14(13)10-18-11-16(12-22(2,19)20)5-7-21-8-6-16/h3-4,9,18H,5-8,10-12H2,1-2H3.
What are the key properties of 1-(4-chloro-2-methylphenyl)-N-[[4-(methylsulfonylmethyl)oxan-4-yl]methyl]methanamine?
1-(4-chloro-2-methylphenyl)-N-[[4-(methylsulfonylmethyl)oxan-4-yl]methyl]methanamine has a molecular weight of 345.89 g/mol, XLogP of 2.58, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2-methylphenyl)-N-[[4-(methylsulfonylmethyl)oxan-4-yl]methyl]methanamine is sourced from PubChem (CID 86794725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).