2-(chloromethyl)-N-methyl-N-propan-2-ylaniline

C11H16ClN — CID 28946352

IUPAC2-(chloromethyl)-N-methyl-N-propan-2-ylaniline
SMILESCC(C)N(C)c1ccccc1CCl
InChIInChI=1S/C11H16ClN/c1-9(2)13(3)11-7-5-4-6-10(11)8-12/h4-7,9H,8H2,1-3H3
InChIKeyIRCKOWOYFXVQJQ-UHFFFAOYSA-N
MW197.71 g/mol
LogP3.27
Rot. Bonds3

About 2-(chloromethyl)-N-methyl-N-propan-2-ylaniline

2-(chloromethyl)-N-methyl-N-propan-2-ylaniline (PubChem CID 28946352) has the molecular formula C11H16ClN and a molecular weight of 197.71 g/mol. Its IUPAC name is 2-(chloromethyl)-N-methyl-N-propan-2-ylaniline.

Molecular Properties

Compound Name2-(chloromethyl)-N-methyl-N-propan-2-ylaniline
PubChem CID28946352
Molecular FormulaC11H16ClN
Molecular Weight197.71 g/mol
Exact Mass197.10
IUPAC Name2-(chloromethyl)-N-methyl-N-propan-2-ylaniline
SMILESCC(C)N(C)c1ccccc1CCl
InChIInChI=1S/C11H16ClN/c1-9(2)13(3)11-7-5-4-6-10(11)8-12/h4-7,9H,8H2,1-3H3
InChIKeyIRCKOWOYFXVQJQ-UHFFFAOYSA-N
XLogP3.27
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.71
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-[2-(chloromethyl)-N-methylanilino]butanenitrile
CID 63223475
4-chloro-2-(chloromethyl)-N-methyl-N-propan-2-ylaniline
CID 114846318
3-[2-[methyl(propan-2-yl)amino]phenyl]propanal
CID 176690598
3-(chloromethyl)-N-methyl-N-propan-2-ylpyridin-4-amine
CID 81237062
2-(ethylaminomethyl)-N-methyl-N-propan-2-ylaniline
CID 43280883
2-bromo-N-methyl-N-propan-2-ylaniline
CID 53401387
2-[[bis(pyridin-2-ylmethyl)amino]methyl]-N-methyl-N-propan-2-ylaniline
CID 71029236
2-(chloromethyl)-N-[(4-chlorophenyl)methyl]-N-methylaniline
CID 63540989
1-[2-(chloromethyl)phenyl]-N,N-dimethylmethanamine
CID 14459148
2-(chloromethyl)-N-(2-methoxyethyl)-N-pentan-3-ylaniline
CID 55004666
2-(chloromethyl)-N-(2-methoxypropyl)-N-methylbenzenesulfonamide
CID 112754693
[5-chloro-2-[methyl(propan-2-yl)amino]phenyl]methanol
CID 114845155

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-N-methyl-N-propan-2-ylaniline?
The IUPAC name of 2-(chloromethyl)-N-methyl-N-propan-2-ylaniline (CID 28946352) is 2-(chloromethyl)-N-methyl-N-propan-2-ylaniline.
What is the SMILES notation for 2-(chloromethyl)-N-methyl-N-propan-2-ylaniline?
The canonical SMILES for 2-(chloromethyl)-N-methyl-N-propan-2-ylaniline is CC(C)N(C)c1ccccc1CCl.
What is the InChIKey of 2-(chloromethyl)-N-methyl-N-propan-2-ylaniline?
The InChIKey is IRCKOWOYFXVQJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClN/c1-9(2)13(3)11-7-5-4-6-10(11)8-12/h4-7,9H,8H2,1-3H3.
What are the key properties of 2-(chloromethyl)-N-methyl-N-propan-2-ylaniline?
2-(chloromethyl)-N-methyl-N-propan-2-ylaniline has a molecular weight of 197.71 g/mol, XLogP of 3.27, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-N-methyl-N-propan-2-ylaniline is sourced from PubChem (CID 28946352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).