3-chloro-2-methyl-N-[[(1R,2R)-2-methylcyclobutyl]methyl]aniline

C13H18ClN — CID 129451795

IUPAC3-chloro-2-methyl-N-[[(1R,2R)-2-methylcyclobutyl]methyl]aniline
SMILESCc1c(Cl)cccc1NC[C@@H]1CC[C@H]1C
InChIInChI=1S/C13H18ClN/c1-9-6-7-11(9)8-15-13-5-3-4-12(14)10(13)2/h3-5,9,11,15H,6-8H2,1-2H3/t9-,11+/m1/s1
InChIKeyOZERIEQKELDJTM-KOLCDFICSA-N
MW223.75 g/mol
LogP4.11
Rot. Bonds3

About 3-chloro-2-methyl-N-[[(1R,2R)-2-methylcyclobutyl]methyl]aniline

3-chloro-2-methyl-N-[[(1R,2R)-2-methylcyclobutyl]methyl]aniline (PubChem CID 129451795) has the molecular formula C13H18ClN and a molecular weight of 223.75 g/mol. Its IUPAC name is 3-chloro-2-methyl-N-[[(1R,2R)-2-methylcyclobutyl]methyl]aniline.

Molecular Properties

Compound Name3-chloro-2-methyl-N-[[(1R,2R)-2-methylcyclobutyl]methyl]aniline
PubChem CID129451795
Molecular FormulaC13H18ClN
Molecular Weight223.75 g/mol
Exact Mass223.11
IUPAC Name3-chloro-2-methyl-N-[[(1R,2R)-2-methylcyclobutyl]methyl]aniline
SMILESCc1c(Cl)cccc1NC[C@@H]1CC[C@H]1C
InChIInChI=1S/C13H18ClN/c1-9-6-7-11(9)8-15-13-5-3-4-12(14)10(13)2/h3-5,9,11,15H,6-8H2,1-2H3/t9-,11+/m1/s1
InChIKeyOZERIEQKELDJTM-KOLCDFICSA-N
XLogP4.11
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.75
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-methyl-N-[[(1R,2R)-2-methylcyclobutyl]methyl]aniline?
The IUPAC name of 3-chloro-2-methyl-N-[[(1R,2R)-2-methylcyclobutyl]methyl]aniline (CID 129451795) is 3-chloro-2-methyl-N-[[(1R,2R)-2-methylcyclobutyl]methyl]aniline.
What is the SMILES notation for 3-chloro-2-methyl-N-[[(1R,2R)-2-methylcyclobutyl]methyl]aniline?
The canonical SMILES for 3-chloro-2-methyl-N-[[(1R,2R)-2-methylcyclobutyl]methyl]aniline is Cc1c(Cl)cccc1NC[C@@H]1CC[C@H]1C.
What is the InChIKey of 3-chloro-2-methyl-N-[[(1R,2R)-2-methylcyclobutyl]methyl]aniline?
The InChIKey is OZERIEQKELDJTM-KOLCDFICSA-N. The full InChI is InChI=1S/C13H18ClN/c1-9-6-7-11(9)8-15-13-5-3-4-12(14)10(13)2/h3-5,9,11,15H,6-8H2,1-2H3/t9-,11+/m1/s1.
What are the key properties of 3-chloro-2-methyl-N-[[(1R,2R)-2-methylcyclobutyl]methyl]aniline?
3-chloro-2-methyl-N-[[(1R,2R)-2-methylcyclobutyl]methyl]aniline has a molecular weight of 223.75 g/mol, XLogP of 4.11, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-methyl-N-[[(1R,2R)-2-methylcyclobutyl]methyl]aniline is sourced from PubChem (CID 129451795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).