5-chloro-2-(chloromethyl)-N-methyl-N-(2-methylpropyl)aniline

C12H17Cl2N — CID 114846372

IUPAC5-chloro-2-(chloromethyl)-N-methyl-N-(2-methylpropyl)aniline
SMILESCC(C)CN(C)c1cc(Cl)ccc1CCl
InChIInChI=1S/C12H17Cl2N/c1-9(2)8-15(3)12-6-11(14)5-4-10(12)7-13/h4-6,9H,7-8H2,1-3H3
InChIKeyUEYQTFQZIGORMQ-UHFFFAOYSA-N
MW246.18 g/mol
LogP4.17
Rot. Bonds4

About 5-chloro-2-(chloromethyl)-N-methyl-N-(2-methylpropyl)aniline

5-chloro-2-(chloromethyl)-N-methyl-N-(2-methylpropyl)aniline (PubChem CID 114846372) has the molecular formula C12H17Cl2N and a molecular weight of 246.18 g/mol. Its IUPAC name is 5-chloro-2-(chloromethyl)-N-methyl-N-(2-methylpropyl)aniline.

Molecular Properties

Compound Name5-chloro-2-(chloromethyl)-N-methyl-N-(2-methylpropyl)aniline
PubChem CID114846372
Molecular FormulaC12H17Cl2N
Molecular Weight246.18 g/mol
Exact Mass245.07
IUPAC Name5-chloro-2-(chloromethyl)-N-methyl-N-(2-methylpropyl)aniline
SMILESCC(C)CN(C)c1cc(Cl)ccc1CCl
InChIInChI=1S/C12H17Cl2N/c1-9(2)8-15(3)12-6-11(14)5-4-10(12)7-13/h4-6,9H,7-8H2,1-3H3
InChIKeyUEYQTFQZIGORMQ-UHFFFAOYSA-N
XLogP4.17
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.18
LogP ≤ 54.17
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

5-chloro-2-(chloromethyl)-N,N-bis(2-methylpropyl)aniline
CID 114846444
N-butyl-5-chloro-2-(chloromethyl)-N-methylaniline
CID 114846304
2-(2-aminoethyl)-4-chloro-N-methyl-N-(2-methylpropyl)aniline
CID 114860497
4-chloro-2-[methyl(2-methylpropyl)amino]benzaldehyde
CID 114843930
4-chloro-2-[methyl(2-methylpropyl)amino]benzonitrile
CID 63094076
5-chloro-2-(chloromethyl)-N-[1-(4-chlorophenyl)ethyl]-N-methylaniline
CID 114846633
5-chloro-2-(chloromethyl)-N-methyl-N-(1-methylsulfanylpropan-2-yl)aniline
CID 114846814
4-chloro-2-[methyl(2-methylpropyl)amino]benzoic acid
CID 63081667
4-chloro-2-(chloromethyl)-N-(2-methylpropyl)-N-propan-2-ylaniline
CID 114846541
3-[5-chloro-2-(chloromethyl)-N-(2-methylpropyl)anilino]propanenitrile
CID 114846568
2-(2-aminopropyl)-5-chloro-N-methyl-N-(3-methylbutyl)aniline
CID 114861536
N-[5-chloro-2-(chloromethyl)phenyl]-N-methylcycloheptanamine
CID 114846425

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(chloromethyl)-N-methyl-N-(2-methylpropyl)aniline?
The IUPAC name of 5-chloro-2-(chloromethyl)-N-methyl-N-(2-methylpropyl)aniline (CID 114846372) is 5-chloro-2-(chloromethyl)-N-methyl-N-(2-methylpropyl)aniline.
What is the SMILES notation for 5-chloro-2-(chloromethyl)-N-methyl-N-(2-methylpropyl)aniline?
The canonical SMILES for 5-chloro-2-(chloromethyl)-N-methyl-N-(2-methylpropyl)aniline is CC(C)CN(C)c1cc(Cl)ccc1CCl.
What is the InChIKey of 5-chloro-2-(chloromethyl)-N-methyl-N-(2-methylpropyl)aniline?
The InChIKey is UEYQTFQZIGORMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17Cl2N/c1-9(2)8-15(3)12-6-11(14)5-4-10(12)7-13/h4-6,9H,7-8H2,1-3H3.
What are the key properties of 5-chloro-2-(chloromethyl)-N-methyl-N-(2-methylpropyl)aniline?
5-chloro-2-(chloromethyl)-N-methyl-N-(2-methylpropyl)aniline has a molecular weight of 246.18 g/mol, XLogP of 4.17, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(chloromethyl)-N-methyl-N-(2-methylpropyl)aniline is sourced from PubChem (CID 114846372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).