3-chloro-2-(chloromethyl)-N-ethyl-N-(1-methoxypropan-2-yl)aniline

C13H19Cl2NO — CID 55010491

IUPAC3-chloro-2-(chloromethyl)-N-ethyl-N-(1-methoxypropan-2-yl)aniline
SMILESCCN(c1cccc(Cl)c1CCl)C(C)COC
InChIInChI=1S/C13H19Cl2NO/c1-4-16(10(2)9-17-3)13-7-5-6-12(15)11(13)8-14/h5-7,10H,4,8-9H2,1-3H3
InChIKeyXRLBEMRLCAEGSX-UHFFFAOYSA-N
MW276.21 g/mol
LogP3.94
Rot. Bonds6

About 3-chloro-2-(chloromethyl)-N-ethyl-N-(1-methoxypropan-2-yl)aniline

3-chloro-2-(chloromethyl)-N-ethyl-N-(1-methoxypropan-2-yl)aniline (PubChem CID 55010491) has the molecular formula C13H19Cl2NO and a molecular weight of 276.21 g/mol. Its IUPAC name is 3-chloro-2-(chloromethyl)-N-ethyl-N-(1-methoxypropan-2-yl)aniline.

Molecular Properties

Compound Name3-chloro-2-(chloromethyl)-N-ethyl-N-(1-methoxypropan-2-yl)aniline
PubChem CID55010491
Molecular FormulaC13H19Cl2NO
Molecular Weight276.21 g/mol
Exact Mass275.08
IUPAC Name3-chloro-2-(chloromethyl)-N-ethyl-N-(1-methoxypropan-2-yl)aniline
SMILESCCN(c1cccc(Cl)c1CCl)C(C)COC
InChIInChI=1S/C13H19Cl2NO/c1-4-16(10(2)9-17-3)13-7-5-6-12(15)11(13)8-14/h5-7,10H,4,8-9H2,1-3H3
InChIKeyXRLBEMRLCAEGSX-UHFFFAOYSA-N
XLogP3.94
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.21
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-butan-2-yl-3-chloro-N-ethyl-2-[(2-methoxyethylamino)methyl]aniline
CID 63058596
3-chloro-2-(chloromethyl)-N-methyl-N-pentan-2-ylaniline
CID 43572356
3-chloro-2-(chloromethyl)-N-ethyl-N-(2-methylbutyl)aniline
CID 79476970
3-chloro-2-(chloromethyl)-N-methyl-N-(3-methylbutan-2-yl)aniline
CID 43570350
2-(1-aminoethyl)-N-ethyl-N-(1-methoxypropan-2-yl)aniline
CID 55010184
(1S)-1-[2-[ethyl(1-methoxypropan-2-yl)amino]phenyl]propan-1-ol
CID 103959999
3-chloro-2-[[ethyl(1-methoxypropan-2-yl)amino]methyl]aniline
CID 63747634
3-chloro-2-(chloromethyl)-N,N-dipropylaniline
CID 28946264
3-chloro-2-(chloromethyl)-N-ethyl-N-phenylaniline
CID 28946393
2-chloro-6-[2-methoxyethyl(1-methoxypropan-2-yl)amino]benzenecarbothioamide
CID 62496690
2-N-[3-chloro-2-(ethylaminomethyl)phenyl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine
CID 103190017
2-(bromomethyl)-4-chloro-N-ethyl-N-(1-methoxypropan-2-yl)aniline
CID 107082189

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-(chloromethyl)-N-ethyl-N-(1-methoxypropan-2-yl)aniline?
The IUPAC name of 3-chloro-2-(chloromethyl)-N-ethyl-N-(1-methoxypropan-2-yl)aniline (CID 55010491) is 3-chloro-2-(chloromethyl)-N-ethyl-N-(1-methoxypropan-2-yl)aniline.
What is the SMILES notation for 3-chloro-2-(chloromethyl)-N-ethyl-N-(1-methoxypropan-2-yl)aniline?
The canonical SMILES for 3-chloro-2-(chloromethyl)-N-ethyl-N-(1-methoxypropan-2-yl)aniline is CCN(c1cccc(Cl)c1CCl)C(C)COC.
What is the InChIKey of 3-chloro-2-(chloromethyl)-N-ethyl-N-(1-methoxypropan-2-yl)aniline?
The InChIKey is XRLBEMRLCAEGSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19Cl2NO/c1-4-16(10(2)9-17-3)13-7-5-6-12(15)11(13)8-14/h5-7,10H,4,8-9H2,1-3H3.
What are the key properties of 3-chloro-2-(chloromethyl)-N-ethyl-N-(1-methoxypropan-2-yl)aniline?
3-chloro-2-(chloromethyl)-N-ethyl-N-(1-methoxypropan-2-yl)aniline has a molecular weight of 276.21 g/mol, XLogP of 3.94, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-(chloromethyl)-N-ethyl-N-(1-methoxypropan-2-yl)aniline is sourced from PubChem (CID 55010491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).