3-methoxy-1-N-(7-methyloctyl)benzene-1,2-diamine

C16H28N2O — CID 107814794

IUPAC3-methoxy-1-N-(7-methyloctyl)benzene-1,2-diamine
SMILESCOc1cccc(NCCCCCCC(C)C)c1N
InChIInChI=1S/C16H28N2O/c1-13(2)9-6-4-5-7-12-18-14-10-8-11-15(19-3)16(14)17/h8,10-11,13,18H,4-7,9,12,17H2,1-3H3
InChIKeyAZTFBPZWUDGCHW-UHFFFAOYSA-N
MW264.41 g/mol
LogP4.30
Rot. Bonds9

About 3-methoxy-1-N-(7-methyloctyl)benzene-1,2-diamine

3-methoxy-1-N-(7-methyloctyl)benzene-1,2-diamine (PubChem CID 107814794) has the molecular formula C16H28N2O and a molecular weight of 264.41 g/mol. Its IUPAC name is 3-methoxy-1-N-(7-methyloctyl)benzene-1,2-diamine.

Molecular Properties

Compound Name3-methoxy-1-N-(7-methyloctyl)benzene-1,2-diamine
PubChem CID107814794
Molecular FormulaC16H28N2O
Molecular Weight264.41 g/mol
Exact Mass264.22
IUPAC Name3-methoxy-1-N-(7-methyloctyl)benzene-1,2-diamine
SMILESCOc1cccc(NCCCCCCC(C)C)c1N
InChIInChI=1S/C16H28N2O/c1-13(2)9-6-4-5-7-12-18-14-10-8-11-15(19-3)16(14)17/h8,10-11,13,18H,4-7,9,12,17H2,1-3H3
InChIKeyAZTFBPZWUDGCHW-UHFFFAOYSA-N
XLogP4.30
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.41
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(2-amino-3-methoxyanilino)-2-methylpentan-1-ol
CID 106154653
2-methoxy-N-(4-methylpentyl)aniline
CID 83156470
3-fluoro-1-N-(5-methylhexyl)benzene-1,2-diamine
CID 115324654
3-methoxy-1-N-[2-(2-methoxyphenyl)ethyl]benzene-1,2-diamine
CID 106259906
3-propan-2-yloxy-1-N-(4-propan-2-yloxybutyl)benzene-1,2-diamine
CID 106007000
1-N-(4-methylpentyl)-3-phenylbenzene-1,2-diamine
CID 69128828
N'-(2-methoxyphenyl)butane-1,4-diamine
CID 94254161
2-(2-amino-3-methoxyanilino)-N-ethylethanesulfonamide
CID 106334340
3-methoxy-1-N-(2-pyrazol-1-ylethyl)benzene-1,2-diamine
CID 113392574
5-(2-amino-3-propoxyanilino)pentan-1-ol
CID 107316474
3-methoxy-1-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzene-1,2-diamine
CID 113392706
6-N-(7-methyloctyl)pyridine-2,6-diamine
CID 114004472

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-1-N-(7-methyloctyl)benzene-1,2-diamine?
The IUPAC name of 3-methoxy-1-N-(7-methyloctyl)benzene-1,2-diamine (CID 107814794) is 3-methoxy-1-N-(7-methyloctyl)benzene-1,2-diamine.
What is the SMILES notation for 3-methoxy-1-N-(7-methyloctyl)benzene-1,2-diamine?
The canonical SMILES for 3-methoxy-1-N-(7-methyloctyl)benzene-1,2-diamine is COc1cccc(NCCCCCCC(C)C)c1N.
What is the InChIKey of 3-methoxy-1-N-(7-methyloctyl)benzene-1,2-diamine?
The InChIKey is AZTFBPZWUDGCHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O/c1-13(2)9-6-4-5-7-12-18-14-10-8-11-15(19-3)16(14)17/h8,10-11,13,18H,4-7,9,12,17H2,1-3H3.
What are the key properties of 3-methoxy-1-N-(7-methyloctyl)benzene-1,2-diamine?
3-methoxy-1-N-(7-methyloctyl)benzene-1,2-diamine has a molecular weight of 264.41 g/mol, XLogP of 4.30, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-1-N-(7-methyloctyl)benzene-1,2-diamine is sourced from PubChem (CID 107814794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).