2-chloro-4-N-[1-(3,4-dimethylphenyl)ethyl]-1-N,1-N-dimethylbenzene-1,4-diamine

C18H23ClN2 — CID 63450867

IUPAC2-chloro-4-N-[1-(3,4-dimethylphenyl)ethyl]-1-N,1-N-dimethylbenzene-1,4-diamine
SMILESCc1ccc(C(C)Nc2ccc(N(C)C)c(Cl)c2)cc1C
InChIInChI=1S/C18H23ClN2/c1-12-6-7-15(10-13(12)2)14(3)20-16-8-9-18(21(4)5)17(19)11-16/h6-11,14,20H,1-5H3
InChIKeyAYUNITIAXQKASV-UHFFFAOYSA-N
MW302.85 g/mol
LogP5.20
Rot. Bonds4

About 2-chloro-4-N-[1-(3,4-dimethylphenyl)ethyl]-1-N,1-N-dimethylbenzene-1,4-diamine

2-chloro-4-N-[1-(3,4-dimethylphenyl)ethyl]-1-N,1-N-dimethylbenzene-1,4-diamine (PubChem CID 63450867) has the molecular formula C18H23ClN2 and a molecular weight of 302.85 g/mol. Its IUPAC name is 2-chloro-4-N-[1-(3,4-dimethylphenyl)ethyl]-1-N,1-N-dimethylbenzene-1,4-diamine.

Molecular Properties

Compound Name2-chloro-4-N-[1-(3,4-dimethylphenyl)ethyl]-1-N,1-N-dimethylbenzene-1,4-diamine
PubChem CID63450867
Molecular FormulaC18H23ClN2
Molecular Weight302.85 g/mol
Exact Mass302.15
IUPAC Name2-chloro-4-N-[1-(3,4-dimethylphenyl)ethyl]-1-N,1-N-dimethylbenzene-1,4-diamine
SMILESCc1ccc(C(C)Nc2ccc(N(C)C)c(Cl)c2)cc1C
InChIInChI=1S/C18H23ClN2/c1-12-6-7-15(10-13(12)2)14(3)20-16-8-9-18(21(4)5)17(19)11-16/h6-11,14,20H,1-5H3
InChIKeyAYUNITIAXQKASV-UHFFFAOYSA-N
XLogP5.20
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.85
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

2-chloro-1-N,1-N-dimethyl-4-N-(1-thiophen-3-ylethyl)benzene-1,4-diamine
CID 55032721
N-[1-(3,4-dimethylphenyl)ethyl]-4-methylaniline
CID 43094074
2-chloro-4-N-[1-(2,5-dichlorophenyl)ethyl]-1-N,1-N-dimethylbenzene-1,4-diamine
CID 63450910
3-N,3-N,4-trimethyl-1-N-[1-(3-methylphenyl)ethyl]benzene-1,3-diamine
CID 115376862
2-chloro-4-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-1-N,1-N-dimethylbenzene-1,4-diamine
CID 63451348
3-chloro-N-[1-(3,4-dimethoxyphenyl)ethyl]-4-methylaniline
CID 43107503
2-chloro-1-N,1-N-dimethyl-4-N-(4-methylpentan-2-yl)benzene-1,4-diamine
CID 63450957
4-N-[1-(4-bromothiophen-2-yl)ethyl]-2-chloro-1-N,1-N-dimethylbenzene-1,4-diamine
CID 107354291
4-[1-[3-chloro-4-(dimethylamino)anilino]ethyl]benzene-1,3-diol
CID 60935121
3-[3-chloro-4-(dimethylamino)anilino]-2-methylbutan-2-ol
CID 65338206
4-N-[1-(3-bromothiophen-2-yl)ethyl]-2-chloro-1-N,1-N-dimethylbenzene-1,4-diamine
CID 55191782
3,4-dichloro-N-[1-(4-chlorophenyl)ethyl]aniline
CID 43096908

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-N-[1-(3,4-dimethylphenyl)ethyl]-1-N,1-N-dimethylbenzene-1,4-diamine?
The IUPAC name of 2-chloro-4-N-[1-(3,4-dimethylphenyl)ethyl]-1-N,1-N-dimethylbenzene-1,4-diamine (CID 63450867) is 2-chloro-4-N-[1-(3,4-dimethylphenyl)ethyl]-1-N,1-N-dimethylbenzene-1,4-diamine.
What is the SMILES notation for 2-chloro-4-N-[1-(3,4-dimethylphenyl)ethyl]-1-N,1-N-dimethylbenzene-1,4-diamine?
The canonical SMILES for 2-chloro-4-N-[1-(3,4-dimethylphenyl)ethyl]-1-N,1-N-dimethylbenzene-1,4-diamine is Cc1ccc(C(C)Nc2ccc(N(C)C)c(Cl)c2)cc1C.
What is the InChIKey of 2-chloro-4-N-[1-(3,4-dimethylphenyl)ethyl]-1-N,1-N-dimethylbenzene-1,4-diamine?
The InChIKey is AYUNITIAXQKASV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN2/c1-12-6-7-15(10-13(12)2)14(3)20-16-8-9-18(21(4)5)17(19)11-16/h6-11,14,20H,1-5H3.
What are the key properties of 2-chloro-4-N-[1-(3,4-dimethylphenyl)ethyl]-1-N,1-N-dimethylbenzene-1,4-diamine?
2-chloro-4-N-[1-(3,4-dimethylphenyl)ethyl]-1-N,1-N-dimethylbenzene-1,4-diamine has a molecular weight of 302.85 g/mol, XLogP of 5.20, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-N-[1-(3,4-dimethylphenyl)ethyl]-1-N,1-N-dimethylbenzene-1,4-diamine is sourced from PubChem (CID 63450867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).