2-[1-(4-amino-3-methylphenoxy)heptoxy]-6-methylaniline

C21H30N2O2 — CID 146356181

IUPAC2-[1-(4-amino-3-methylphenoxy)heptoxy]-6-methylaniline
SMILESCCCCCCC(Oc1ccc(N)c(C)c1)Oc1cccc(C)c1N
InChIInChI=1S/C21H30N2O2/c1-4-5-6-7-11-20(24-17-12-13-18(22)16(3)14-17)25-19-10-8-9-15(2)21(19)23/h8-10,12-14,20H,4-7,11,22-23H2,1-3H3
InChIKeyCZNZZUOLMPXLRX-UHFFFAOYSA-N
MW342.48 g/mol
LogP5.22
Rot. Bonds9

About 2-[1-(4-amino-3-methylphenoxy)heptoxy]-6-methylaniline

2-[1-(4-amino-3-methylphenoxy)heptoxy]-6-methylaniline (PubChem CID 146356181) has the molecular formula C21H30N2O2 and a molecular weight of 342.48 g/mol. Its IUPAC name is 2-[1-(4-amino-3-methylphenoxy)heptoxy]-6-methylaniline.

Molecular Properties

Compound Name2-[1-(4-amino-3-methylphenoxy)heptoxy]-6-methylaniline
PubChem CID146356181
Molecular FormulaC21H30N2O2
Molecular Weight342.48 g/mol
Exact Mass342.23
IUPAC Name2-[1-(4-amino-3-methylphenoxy)heptoxy]-6-methylaniline
SMILESCCCCCCC(Oc1ccc(N)c(C)c1)Oc1cccc(C)c1N
InChIInChI=1S/C21H30N2O2/c1-4-5-6-7-11-20(24-17-12-13-18(22)16(3)14-17)25-19-10-8-9-15(2)21(19)23/h8-10,12-14,20H,4-7,11,22-23H2,1-3H3
InChIKeyCZNZZUOLMPXLRX-UHFFFAOYSA-N
XLogP5.22
TPSA70.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.48
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

5-[1-(4-aminophenoxy)hexoxy]-2-methylaniline
CID 146356065
3-[1-(4-aminophenoxy)hexoxy]aniline
CID 146356105
4-[1-(4-aminophenoxy)octoxy]aniline
CID 90332086
2-methyl-4-nonoxyaniline
CID 43128997
2-methyl-4-pentan-2-yloxyaniline
CID 102980398
3-[11,11-bis(3-aminophenoxy)undecan-3-yloxy]aniline
CID 172741204
2-(2-methylphenoxy)octan-1-amine
CID 155313069
ethyl 2-(2-amino-3-methylphenyl)octanoate
CID 106987977
2,6-dimethylaniline;hexane-1,1-diol
CID 174640361
2-methoxy-6-octan-2-yloxyaniline
CID 113392822
4-[1-(4-amino-3-methylphenyl)hexyl]-2-methylaniline
CID 174948270
4-[10-(2-aminophenoxy)decoxy]-2-methylaniline
CID 146356223

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-amino-3-methylphenoxy)heptoxy]-6-methylaniline?
The IUPAC name of 2-[1-(4-amino-3-methylphenoxy)heptoxy]-6-methylaniline (CID 146356181) is 2-[1-(4-amino-3-methylphenoxy)heptoxy]-6-methylaniline.
What is the SMILES notation for 2-[1-(4-amino-3-methylphenoxy)heptoxy]-6-methylaniline?
The canonical SMILES for 2-[1-(4-amino-3-methylphenoxy)heptoxy]-6-methylaniline is CCCCCCC(Oc1ccc(N)c(C)c1)Oc1cccc(C)c1N.
What is the InChIKey of 2-[1-(4-amino-3-methylphenoxy)heptoxy]-6-methylaniline?
The InChIKey is CZNZZUOLMPXLRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O2/c1-4-5-6-7-11-20(24-17-12-13-18(22)16(3)14-17)25-19-10-8-9-15(2)21(19)23/h8-10,12-14,20H,4-7,11,22-23H2,1-3H3.
What are the key properties of 2-[1-(4-amino-3-methylphenoxy)heptoxy]-6-methylaniline?
2-[1-(4-amino-3-methylphenoxy)heptoxy]-6-methylaniline has a molecular weight of 342.48 g/mol, XLogP of 5.22, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-amino-3-methylphenoxy)heptoxy]-6-methylaniline is sourced from PubChem (CID 146356181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).