3-(4-aminoheptoxy)aniline

C13H22N2O — CID 160803026

IUPAC3-(4-aminoheptoxy)aniline
SMILESCCCC(N)CCCOc1cccc(N)c1
InChIInChI=1S/C13H22N2O/c1-2-5-11(14)7-4-9-16-13-8-3-6-12(15)10-13/h3,6,8,10-11H,2,4-5,7,9,14-15H2,1H3
InChIKeySDIGRBJTIOWNDA-UHFFFAOYSA-N
MW222.33 g/mol
LogP2.56
Rot. Bonds7

About 3-(4-aminoheptoxy)aniline

3-(4-aminoheptoxy)aniline (PubChem CID 160803026) has the molecular formula C13H22N2O and a molecular weight of 222.33 g/mol. Its IUPAC name is 3-(4-aminoheptoxy)aniline.

Molecular Properties

Compound Name3-(4-aminoheptoxy)aniline
PubChem CID160803026
Molecular FormulaC13H22N2O
Molecular Weight222.33 g/mol
Exact Mass222.17
IUPAC Name3-(4-aminoheptoxy)aniline
SMILESCCCC(N)CCCOc1cccc(N)c1
InChIInChI=1S/C13H22N2O/c1-2-5-11(14)7-4-9-16-13-8-3-6-12(15)10-13/h3,6,8,10-11H,2,4-5,7,9,14-15H2,1H3
InChIKeySDIGRBJTIOWNDA-UHFFFAOYSA-N
XLogP2.56
TPSA61.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 52.56
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

3-(3-propoxypropoxy)aniline
CID 43247836
3-[3-(4-methylpentoxy)propoxy]aniline
CID 43366169
3-(3-butan-2-ylsulfanylpropoxy)aniline
CID 43174525
6-(3-fluorophenoxy)hexan-3-amine
CID 106800736
3-[3-(4-propylphenoxy)propoxy]aniline
CID 62548550
3-[4-(3-methylphenoxy)butoxy]aniline
CID 39109349
3-(5-fluoropentoxy)aniline
CID 66646082
3-(3-ethylsulfanylpropoxy)aniline
CID 43366378
2-[8-(3-aminophenoxy)octoxy]-6-methylaniline
CID 153401305
3-(3-aminophenoxy)-N-octan-4-ylpropanamide
CID 106021745
3-[3-[methyl(propan-2-yl)amino]propoxy]aniline
CID 43365525
1-(3-aminophenoxy)butan-1-ol
CID 173226029

Frequently Asked Questions

What is the IUPAC name of 3-(4-aminoheptoxy)aniline?
The IUPAC name of 3-(4-aminoheptoxy)aniline (CID 160803026) is 3-(4-aminoheptoxy)aniline.
What is the SMILES notation for 3-(4-aminoheptoxy)aniline?
The canonical SMILES for 3-(4-aminoheptoxy)aniline is CCCC(N)CCCOc1cccc(N)c1.
What is the InChIKey of 3-(4-aminoheptoxy)aniline?
The InChIKey is SDIGRBJTIOWNDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O/c1-2-5-11(14)7-4-9-16-13-8-3-6-12(15)10-13/h3,6,8,10-11H,2,4-5,7,9,14-15H2,1H3.
What are the key properties of 3-(4-aminoheptoxy)aniline?
3-(4-aminoheptoxy)aniline has a molecular weight of 222.33 g/mol, XLogP of 2.56, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-aminoheptoxy)aniline is sourced from PubChem (CID 160803026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).