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

C16H20N2O — CID 66195446

IUPAC3-N-[1-(4-methoxyphenyl)ethyl]-4-methylbenzene-1,3-diamine
SMILESCOc1ccc(C(C)Nc2cc(N)ccc2C)cc1
InChIInChI=1S/C16H20N2O/c1-11-4-7-14(17)10-16(11)18-12(2)13-5-8-15(19-3)9-6-13/h4-10,12,18H,17H2,1-3H3
InChIKeyQKUNZVULUFRCCM-UHFFFAOYSA-N
MW256.35 g/mol
LogP3.76
Rot. Bonds4

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

3-N-[1-(4-methoxyphenyl)ethyl]-4-methylbenzene-1,3-diamine (PubChem CID 66195446) has the molecular formula C16H20N2O and a molecular weight of 256.35 g/mol. Its IUPAC name is 3-N-[1-(4-methoxyphenyl)ethyl]-4-methylbenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-[1-(4-methoxyphenyl)ethyl]-4-methylbenzene-1,3-diamine
PubChem CID66195446
Molecular FormulaC16H20N2O
Molecular Weight256.35 g/mol
Exact Mass256.16
IUPAC Name3-N-[1-(4-methoxyphenyl)ethyl]-4-methylbenzene-1,3-diamine
SMILESCOc1ccc(C(C)Nc2cc(N)ccc2C)cc1
InChIInChI=1S/C16H20N2O/c1-11-4-7-14(17)10-16(11)18-12(2)13-5-8-15(19-3)9-6-13/h4-10,12,18H,17H2,1-3H3
InChIKeyQKUNZVULUFRCCM-UHFFFAOYSA-N
XLogP3.76
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-N-[1-(4-methoxyphenyl)ethyl]-4-methylbenzene-1,2-diamine
CID 66197182
4-bromo-N-[1-(4-methoxyphenyl)ethyl]-2-methylaniline
CID 43192054
3-[1-(4-methoxyphenyl)ethylamino]-2,6-dimethylphenol
CID 43741848
4-methyl-3-N-propan-2-ylbenzene-1,3-diamine
CID 62590491
4-methoxy-2-methyl-N-[1-(4-methylsulfanylphenyl)ethyl]aniline
CID 62868006
methyl 2-(5-amino-2-methylanilino)propanoate
CID 62590331
5-fluoro-2-methyl-N-[1-(4-propan-2-yloxyphenyl)ethyl]aniline
CID 43097181
3-N-(1-methoxy-3-methylbutan-2-yl)-4-methylbenzene-1,3-diamine
CID 65047711
2,5-dibromo-N-[1-(4-methoxyphenyl)ethyl]aniline
CID 43736803
3-N-(2,4-dimethoxyphenyl)-4-methylbenzene-1,3-diamine
CID 62588272
3-N-(4-methoxybutan-2-yl)-4-methylbenzene-1,3-diamine
CID 64600487
4-[1-(4-methoxyphenyl)ethyl]aniline
CID 11644284

Frequently Asked Questions

What is the IUPAC name of 3-N-[1-(4-methoxyphenyl)ethyl]-4-methylbenzene-1,3-diamine?
The IUPAC name of 3-N-[1-(4-methoxyphenyl)ethyl]-4-methylbenzene-1,3-diamine (CID 66195446) is 3-N-[1-(4-methoxyphenyl)ethyl]-4-methylbenzene-1,3-diamine.
What is the SMILES notation for 3-N-[1-(4-methoxyphenyl)ethyl]-4-methylbenzene-1,3-diamine?
The canonical SMILES for 3-N-[1-(4-methoxyphenyl)ethyl]-4-methylbenzene-1,3-diamine is COc1ccc(C(C)Nc2cc(N)ccc2C)cc1.
What is the InChIKey of 3-N-[1-(4-methoxyphenyl)ethyl]-4-methylbenzene-1,3-diamine?
The InChIKey is QKUNZVULUFRCCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O/c1-11-4-7-14(17)10-16(11)18-12(2)13-5-8-15(19-3)9-6-13/h4-10,12,18H,17H2,1-3H3.
What are the key properties of 3-N-[1-(4-methoxyphenyl)ethyl]-4-methylbenzene-1,3-diamine?
3-N-[1-(4-methoxyphenyl)ethyl]-4-methylbenzene-1,3-diamine has a molecular weight of 256.35 g/mol, XLogP of 3.76, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[1-(4-methoxyphenyl)ethyl]-4-methylbenzene-1,3-diamine is sourced from PubChem (CID 66195446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).