4-chloro-2-(chloromethyl)-N-ethyl-N-(3-methylphenyl)aniline

C16H17Cl2N — CID 114846438

IUPAC4-chloro-2-(chloromethyl)-N-ethyl-N-(3-methylphenyl)aniline
SMILESCCN(c1cccc(C)c1)c1ccc(Cl)cc1CCl
InChIInChI=1S/C16H17Cl2N/c1-3-19(15-6-4-5-12(2)9-15)16-8-7-14(18)10-13(16)11-17/h4-10H,3,11H2,1-2H3
InChIKeyJCVKSEPSMSXKMQ-UHFFFAOYSA-N
MW294.23 g/mol
LogP5.55
Rot. Bonds4

About 4-chloro-2-(chloromethyl)-N-ethyl-N-(3-methylphenyl)aniline

4-chloro-2-(chloromethyl)-N-ethyl-N-(3-methylphenyl)aniline (PubChem CID 114846438) has the molecular formula C16H17Cl2N and a molecular weight of 294.23 g/mol. Its IUPAC name is 4-chloro-2-(chloromethyl)-N-ethyl-N-(3-methylphenyl)aniline.

Molecular Properties

Compound Name4-chloro-2-(chloromethyl)-N-ethyl-N-(3-methylphenyl)aniline
PubChem CID114846438
Molecular FormulaC16H17Cl2N
Molecular Weight294.23 g/mol
Exact Mass293.07
IUPAC Name4-chloro-2-(chloromethyl)-N-ethyl-N-(3-methylphenyl)aniline
SMILESCCN(c1cccc(C)c1)c1ccc(Cl)cc1CCl
InChIInChI=1S/C16H17Cl2N/c1-3-19(15-6-4-5-12(2)9-15)16-8-7-14(18)10-13(16)11-17/h4-10H,3,11H2,1-2H3
InChIKeyJCVKSEPSMSXKMQ-UHFFFAOYSA-N
XLogP5.55
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.23
LogP ≤ 55.55
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-(N-ethyl-3-methylanilino)phenyl]methanol
CID 114845295
4-chloro-N-ethyl-2-(ethylaminomethyl)-N-(3-methylphenyl)aniline
CID 114848692
5-chloro-2-(N-ethyl-3-methylanilino)benzenecarboximidamide
CID 62493758
2-(bromomethyl)-N-ethyl-N-(3-methylphenyl)aniline
CID 107080798
2-chloro-4-N-ethyl-5-methyl-4-N-(3-methylphenyl)benzene-1,4-diamine
CID 115554643
[5-chloro-2-(N-ethyl-4-methylanilino)phenyl]methanol
CID 114845519
2-(2-aminoethyl)-4-chloro-N-ethyl-N-phenylaniline
CID 114860392
ethane;N-ethyl-2-methyl-N-(3-methylphenyl)aniline
CID 142266780
2-(N-ethyl-3-methylanilino)-5-methylbenzaldehyde
CID 114054158
4-[(1S)-1-aminoethyl]-N-ethyl-2-fluoro-N-(3-methylphenyl)aniline
CID 78934620
N,N-bis[4-(4-chlorophenyl)phenyl]-3-methylaniline
CID 14669996
4-chloro-N-methyl-N-(3-methylphenyl)-2-[(propan-2-ylamino)methyl]aniline
CID 114850493

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(chloromethyl)-N-ethyl-N-(3-methylphenyl)aniline?
The IUPAC name of 4-chloro-2-(chloromethyl)-N-ethyl-N-(3-methylphenyl)aniline (CID 114846438) is 4-chloro-2-(chloromethyl)-N-ethyl-N-(3-methylphenyl)aniline.
What is the SMILES notation for 4-chloro-2-(chloromethyl)-N-ethyl-N-(3-methylphenyl)aniline?
The canonical SMILES for 4-chloro-2-(chloromethyl)-N-ethyl-N-(3-methylphenyl)aniline is CCN(c1cccc(C)c1)c1ccc(Cl)cc1CCl.
What is the InChIKey of 4-chloro-2-(chloromethyl)-N-ethyl-N-(3-methylphenyl)aniline?
The InChIKey is JCVKSEPSMSXKMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17Cl2N/c1-3-19(15-6-4-5-12(2)9-15)16-8-7-14(18)10-13(16)11-17/h4-10H,3,11H2,1-2H3.
What are the key properties of 4-chloro-2-(chloromethyl)-N-ethyl-N-(3-methylphenyl)aniline?
4-chloro-2-(chloromethyl)-N-ethyl-N-(3-methylphenyl)aniline has a molecular weight of 294.23 g/mol, XLogP of 5.55, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(chloromethyl)-N-ethyl-N-(3-methylphenyl)aniline is sourced from PubChem (CID 114846438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).