1-N-[(3-chlorophenyl)methyl]-4-N,4-N-diethyl-2-methylbenzene-1,4-diamine

C18H23ClN2 — CID 4711574

IUPAC1-N-[(3-chlorophenyl)methyl]-4-N,4-N-diethyl-2-methylbenzene-1,4-diamine
SMILESCCN(CC)c1ccc(NCc2cccc(Cl)c2)c(C)c1
InChIInChI=1S/C18H23ClN2/c1-4-21(5-2)17-9-10-18(14(3)11-17)20-13-15-7-6-8-16(19)12-15/h6-12,20H,4-5,13H2,1-3H3
InChIKeyXYEZOMWCMGZXFC-UHFFFAOYSA-N
MW302.85 g/mol
LogP5.11
Rot. Bonds6

About 1-N-[(3-chlorophenyl)methyl]-4-N,4-N-diethyl-2-methylbenzene-1,4-diamine

1-N-[(3-chlorophenyl)methyl]-4-N,4-N-diethyl-2-methylbenzene-1,4-diamine (PubChem CID 4711574) has the molecular formula C18H23ClN2 and a molecular weight of 302.85 g/mol. Its IUPAC name is 1-N-[(3-chlorophenyl)methyl]-4-N,4-N-diethyl-2-methylbenzene-1,4-diamine.

Molecular Properties

Compound Name1-N-[(3-chlorophenyl)methyl]-4-N,4-N-diethyl-2-methylbenzene-1,4-diamine
PubChem CID4711574
Molecular FormulaC18H23ClN2
Molecular Weight302.85 g/mol
Exact Mass302.15
IUPAC Name1-N-[(3-chlorophenyl)methyl]-4-N,4-N-diethyl-2-methylbenzene-1,4-diamine
SMILESCCN(CC)c1ccc(NCc2cccc(Cl)c2)c(C)c1
InChIInChI=1S/C18H23ClN2/c1-4-21(5-2)17-9-10-18(14(3)11-17)20-13-15-7-6-8-16(19)12-15/h6-12,20H,4-5,13H2,1-3H3
InChIKeyXYEZOMWCMGZXFC-UHFFFAOYSA-N
XLogP5.11
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.85
LogP ≤ 55.11
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

N-[2-(3-chlorophenyl)ethyl]-N'-[4-(diethylamino)-2-methylphenyl]oxamide
CID 108986593
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CID 43425365
2-[4-(diethylamino)-2-methylanilino]-N-[(3-methylphenyl)methyl]acetamide
CID 108997011
N'-[4-[(3-chlorophenyl)methylamino]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide
CID 151932183
4-chloro-N-[[4-(dimethylamino)phenyl]methyl]-2-methylaniline
CID 5209751
4-chloro-N-[[4-(diethylamino)phenyl]methyl]-2-iodoaniline
CID 107631454
2-[4-(diethylamino)-2-methylanilino]ethanol
CID 67897103
4-chloro-N-[(3-cyclopropylphenyl)methyl]-2-methylaniline
CID 79979115
N'-(4-chloro-2-methylphenyl)-N-[4-(diethylamino)-2-methylphenyl]propanediamide
CID 108955230
N-[[4-(diethylamino)phenyl]methyl]-2-fluoro-5-methylaniline
CID 28968123
N-[(3-chlorophenyl)methyl]-2,6-diethylaniline
CID 4712071
1-[(E)-2-(3-chlorophenyl)ethenyl]-3-[4-(diethylamino)-2-methylphenyl]urea
CID 108906713

Frequently Asked Questions

What is the IUPAC name of 1-N-[(3-chlorophenyl)methyl]-4-N,4-N-diethyl-2-methylbenzene-1,4-diamine?
The IUPAC name of 1-N-[(3-chlorophenyl)methyl]-4-N,4-N-diethyl-2-methylbenzene-1,4-diamine (CID 4711574) is 1-N-[(3-chlorophenyl)methyl]-4-N,4-N-diethyl-2-methylbenzene-1,4-diamine.
What is the SMILES notation for 1-N-[(3-chlorophenyl)methyl]-4-N,4-N-diethyl-2-methylbenzene-1,4-diamine?
The canonical SMILES for 1-N-[(3-chlorophenyl)methyl]-4-N,4-N-diethyl-2-methylbenzene-1,4-diamine is CCN(CC)c1ccc(NCc2cccc(Cl)c2)c(C)c1.
What is the InChIKey of 1-N-[(3-chlorophenyl)methyl]-4-N,4-N-diethyl-2-methylbenzene-1,4-diamine?
The InChIKey is XYEZOMWCMGZXFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN2/c1-4-21(5-2)17-9-10-18(14(3)11-17)20-13-15-7-6-8-16(19)12-15/h6-12,20H,4-5,13H2,1-3H3.
What are the key properties of 1-N-[(3-chlorophenyl)methyl]-4-N,4-N-diethyl-2-methylbenzene-1,4-diamine?
1-N-[(3-chlorophenyl)methyl]-4-N,4-N-diethyl-2-methylbenzene-1,4-diamine has a molecular weight of 302.85 g/mol, XLogP of 5.11, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(3-chlorophenyl)methyl]-4-N,4-N-diethyl-2-methylbenzene-1,4-diamine is sourced from PubChem (CID 4711574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).