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

C17H22N2 — CID 117041004

IUPAC3-N-[2-(2,4-dimethylphenyl)ethyl]-3-N-methylbenzene-1,3-diamine
SMILESCc1ccc(CCN(C)c2cccc(N)c2)c(C)c1
InChIInChI=1S/C17H22N2/c1-13-7-8-15(14(2)11-13)9-10-19(3)17-6-4-5-16(18)12-17/h4-8,11-12H,9-10,18H2,1-3H3
InChIKeyDBBIGPPLQDNVRW-UHFFFAOYSA-N
MW254.38 g/mol
LogP3.56
Rot. Bonds4

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

3-N-[2-(2,4-dimethylphenyl)ethyl]-3-N-methylbenzene-1,3-diamine (PubChem CID 117041004) has the molecular formula C17H22N2 and a molecular weight of 254.38 g/mol. Its IUPAC name is 3-N-[2-(2,4-dimethylphenyl)ethyl]-3-N-methylbenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-[2-(2,4-dimethylphenyl)ethyl]-3-N-methylbenzene-1,3-diamine
PubChem CID117041004
Molecular FormulaC17H22N2
Molecular Weight254.38 g/mol
Exact Mass254.18
IUPAC Name3-N-[2-(2,4-dimethylphenyl)ethyl]-3-N-methylbenzene-1,3-diamine
SMILESCc1ccc(CCN(C)c2cccc(N)c2)c(C)c1
InChIInChI=1S/C17H22N2/c1-13-7-8-15(14(2)11-13)9-10-19(3)17-6-4-5-16(18)12-17/h4-8,11-12H,9-10,18H2,1-3H3
InChIKeyDBBIGPPLQDNVRW-UHFFFAOYSA-N
XLogP3.56
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.38
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-N-methyl-3-N-[(2,4,5-trimethylphenyl)methyl]benzene-1,3-diamine
CID 117040974
3-N-[2-(3-bromophenyl)ethyl]-3-N-methylbenzene-1,3-diamine
CID 117041027
4-N-methyl-4-N-[2-(2,4,5-trimethylphenyl)ethyl]benzene-1,4-diamine
CID 117041329
1-N-[2-(2,4-dimethylphenyl)ethyl]-1-N-methylpropane-1,2-diamine
CID 115196905
3-N-methyl-3-N-(4-phenylbutyl)benzene-1,3-diamine
CID 114333894
2-(2,4-dimethylphenyl)-N-iodo-N-methylethanamine
CID 166117253
2-(2,4-dimethylphenyl)ethyl-methylcarbamic acid
CID 115171227
4-N-methyl-4-N-[2-(3-methylphenyl)ethyl]benzene-1,4-diamine
CID 117041336
3-bromo-4-[(N,3-dimethylanilino)methyl]aniline
CID 62003155
3-N-[(2-chloro-4-methylphenyl)methyl]-3-N-propylbenzene-1,3-diamine
CID 106864224
3-N-methyl-3-N-prop-2-ynylbenzene-1,3-diamine
CID 130948301
2-[2-(3-fluoro-N-methylanilino)ethyl]aniline
CID 62496077

Frequently Asked Questions

What is the IUPAC name of 3-N-[2-(2,4-dimethylphenyl)ethyl]-3-N-methylbenzene-1,3-diamine?
The IUPAC name of 3-N-[2-(2,4-dimethylphenyl)ethyl]-3-N-methylbenzene-1,3-diamine (CID 117041004) is 3-N-[2-(2,4-dimethylphenyl)ethyl]-3-N-methylbenzene-1,3-diamine.
What is the SMILES notation for 3-N-[2-(2,4-dimethylphenyl)ethyl]-3-N-methylbenzene-1,3-diamine?
The canonical SMILES for 3-N-[2-(2,4-dimethylphenyl)ethyl]-3-N-methylbenzene-1,3-diamine is Cc1ccc(CCN(C)c2cccc(N)c2)c(C)c1.
What is the InChIKey of 3-N-[2-(2,4-dimethylphenyl)ethyl]-3-N-methylbenzene-1,3-diamine?
The InChIKey is DBBIGPPLQDNVRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2/c1-13-7-8-15(14(2)11-13)9-10-19(3)17-6-4-5-16(18)12-17/h4-8,11-12H,9-10,18H2,1-3H3.
What are the key properties of 3-N-[2-(2,4-dimethylphenyl)ethyl]-3-N-methylbenzene-1,3-diamine?
3-N-[2-(2,4-dimethylphenyl)ethyl]-3-N-methylbenzene-1,3-diamine has a molecular weight of 254.38 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[2-(2,4-dimethylphenyl)ethyl]-3-N-methylbenzene-1,3-diamine is sourced from PubChem (CID 117041004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).