3-chloro-2-(chloromethyl)-N-methyl-N-(3-methylbutan-2-yl)aniline

C13H19Cl2N — CID 43570350

IUPAC3-chloro-2-(chloromethyl)-N-methyl-N-(3-methylbutan-2-yl)aniline
SMILESCC(C)C(C)N(C)c1cccc(Cl)c1CCl
InChIInChI=1S/C13H19Cl2N/c1-9(2)10(3)16(4)13-7-5-6-12(15)11(13)8-14/h5-7,9-10H,8H2,1-4H3
InChIKeyYQGORJDVCUKIIG-UHFFFAOYSA-N
MW260.21 g/mol
LogP4.56
Rot. Bonds4

About 3-chloro-2-(chloromethyl)-N-methyl-N-(3-methylbutan-2-yl)aniline

3-chloro-2-(chloromethyl)-N-methyl-N-(3-methylbutan-2-yl)aniline (PubChem CID 43570350) has the molecular formula C13H19Cl2N and a molecular weight of 260.21 g/mol. Its IUPAC name is 3-chloro-2-(chloromethyl)-N-methyl-N-(3-methylbutan-2-yl)aniline.

Molecular Properties

Compound Name3-chloro-2-(chloromethyl)-N-methyl-N-(3-methylbutan-2-yl)aniline
PubChem CID43570350
Molecular FormulaC13H19Cl2N
Molecular Weight260.21 g/mol
Exact Mass259.09
IUPAC Name3-chloro-2-(chloromethyl)-N-methyl-N-(3-methylbutan-2-yl)aniline
SMILESCC(C)C(C)N(C)c1cccc(Cl)c1CCl
InChIInChI=1S/C13H19Cl2N/c1-9(2)10(3)16(4)13-7-5-6-12(15)11(13)8-14/h5-7,9-10H,8H2,1-4H3
InChIKeyYQGORJDVCUKIIG-UHFFFAOYSA-N
XLogP4.56
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.21
LogP ≤ 54.56
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-chloro-2-(chloromethyl)-N-methyl-N-pentan-2-ylaniline
CID 43572356
2-chloro-6-[methyl(3-methylbutan-2-yl)amino]benzenecarbothioamide
CID 62503125
3-chloro-2-(chloromethyl)-N,N-dipropylaniline
CID 28946264
3-chloro-2-(chloromethyl)-N-ethyl-N-(2-methylbutyl)aniline
CID 79476970
3-chloro-2-(chloromethyl)-N-ethyl-N-(1-methoxypropan-2-yl)aniline
CID 55010491
2-(aminomethyl)-3-chloro-N-(3,3-dimethylbutan-2-yl)-N-methylaniline
CID 55124839
1-chloro-N-[(2,6-dichlorophenyl)methyl]propan-2-amine
CID 65025739
3-chloro-2-(chloromethyl)-N-ethyl-N-phenylaniline
CID 28946393
3-chloro-2-(chloromethyl)-N-[(2-fluorophenyl)methyl]-N-methylaniline
CID 63540974
3-chloro-2-(chloromethyl)-N-(cyclohexylmethyl)-N-methylaniline
CID 55222137
3-chloro-2-(chloromethyl)-N-(3-methoxyphenyl)-N-methylaniline
CID 63567290
2-(2-aminoethyl)-6-chloro-N-methyl-N-(3-methylbutan-2-yl)aniline
CID 114069962

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-(chloromethyl)-N-methyl-N-(3-methylbutan-2-yl)aniline?
The IUPAC name of 3-chloro-2-(chloromethyl)-N-methyl-N-(3-methylbutan-2-yl)aniline (CID 43570350) is 3-chloro-2-(chloromethyl)-N-methyl-N-(3-methylbutan-2-yl)aniline.
What is the SMILES notation for 3-chloro-2-(chloromethyl)-N-methyl-N-(3-methylbutan-2-yl)aniline?
The canonical SMILES for 3-chloro-2-(chloromethyl)-N-methyl-N-(3-methylbutan-2-yl)aniline is CC(C)C(C)N(C)c1cccc(Cl)c1CCl.
What is the InChIKey of 3-chloro-2-(chloromethyl)-N-methyl-N-(3-methylbutan-2-yl)aniline?
The InChIKey is YQGORJDVCUKIIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19Cl2N/c1-9(2)10(3)16(4)13-7-5-6-12(15)11(13)8-14/h5-7,9-10H,8H2,1-4H3.
What are the key properties of 3-chloro-2-(chloromethyl)-N-methyl-N-(3-methylbutan-2-yl)aniline?
3-chloro-2-(chloromethyl)-N-methyl-N-(3-methylbutan-2-yl)aniline has a molecular weight of 260.21 g/mol, XLogP of 4.56, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-(chloromethyl)-N-methyl-N-(3-methylbutan-2-yl)aniline is sourced from PubChem (CID 43570350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).