3-chloro-2-(chloromethyl)-N-methyl-N-pentan-2-ylaniline

C13H19Cl2N — CID 43572356

IUPAC3-chloro-2-(chloromethyl)-N-methyl-N-pentan-2-ylaniline
SMILESCCCC(C)N(C)c1cccc(Cl)c1CCl
InChIInChI=1S/C13H19Cl2N/c1-4-6-10(2)16(3)13-8-5-7-12(15)11(13)9-14/h5,7-8,10H,4,6,9H2,1-3H3
InChIKeyDPDPNLYOCBNKQH-UHFFFAOYSA-N
MW260.21 g/mol
LogP4.70
Rot. Bonds5

About 3-chloro-2-(chloromethyl)-N-methyl-N-pentan-2-ylaniline

3-chloro-2-(chloromethyl)-N-methyl-N-pentan-2-ylaniline (PubChem CID 43572356) 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-pentan-2-ylaniline.

Molecular Properties

Compound Name3-chloro-2-(chloromethyl)-N-methyl-N-pentan-2-ylaniline
PubChem CID43572356
Molecular FormulaC13H19Cl2N
Molecular Weight260.21 g/mol
Exact Mass259.09
IUPAC Name3-chloro-2-(chloromethyl)-N-methyl-N-pentan-2-ylaniline
SMILESCCCC(C)N(C)c1cccc(Cl)c1CCl
InChIInChI=1S/C13H19Cl2N/c1-4-6-10(2)16(3)13-8-5-7-12(15)11(13)9-14/h5,7-8,10H,4,6,9H2,1-3H3
InChIKeyDPDPNLYOCBNKQH-UHFFFAOYSA-N
XLogP4.70
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.21
LogP ≤ 54.70
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-N-methyl-N-pentan-2-yl-2-[(propan-2-ylamino)methyl]aniline
CID 43572418
3-chloro-2-(chloromethyl)-N-methyl-N-(3-methylbutan-2-yl)aniline
CID 43570350
3-chloro-2-(chloromethyl)-N,N-dipropylaniline
CID 28946264
2-chloro-4-(chloromethyl)-N-methyl-N-pentan-2-ylaniline
CID 81151954
3-chloro-2-(chloromethyl)-N-ethyl-N-(2-methylbutyl)aniline
CID 79476970
3-N-(3-chloro-2-methylphenyl)-3-N-methylbutane-1,3-diamine
CID 82115193
3-chloro-2-(chloromethyl)-N-ethyl-N-(1-methoxypropan-2-yl)aniline
CID 55010491
3-chloro-2-(chloromethyl)-N-ethyl-N-phenylaniline
CID 28946393
(1R)-1-[2-[methyl(pentan-2-yl)amino]phenyl]ethanol
CID 78939754
6-chloro-N-methyl-N-pentan-2-ylpyridin-2-amine
CID 63588405
3-chloro-2-(chloromethyl)-N-cyclopentyl-N-ethylaniline
CID 43541411
1-chloro-N-[(2,6-dichlorophenyl)methyl]propan-2-amine
CID 65025739

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-(chloromethyl)-N-methyl-N-pentan-2-ylaniline?
The IUPAC name of 3-chloro-2-(chloromethyl)-N-methyl-N-pentan-2-ylaniline (CID 43572356) is 3-chloro-2-(chloromethyl)-N-methyl-N-pentan-2-ylaniline.
What is the SMILES notation for 3-chloro-2-(chloromethyl)-N-methyl-N-pentan-2-ylaniline?
The canonical SMILES for 3-chloro-2-(chloromethyl)-N-methyl-N-pentan-2-ylaniline is CCCC(C)N(C)c1cccc(Cl)c1CCl.
What is the InChIKey of 3-chloro-2-(chloromethyl)-N-methyl-N-pentan-2-ylaniline?
The InChIKey is DPDPNLYOCBNKQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19Cl2N/c1-4-6-10(2)16(3)13-8-5-7-12(15)11(13)9-14/h5,7-8,10H,4,6,9H2,1-3H3.
What are the key properties of 3-chloro-2-(chloromethyl)-N-methyl-N-pentan-2-ylaniline?
3-chloro-2-(chloromethyl)-N-methyl-N-pentan-2-ylaniline has a molecular weight of 260.21 g/mol, XLogP of 4.70, 5 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-pentan-2-ylaniline is sourced from PubChem (CID 43572356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).