4-heptoxybenzene-1,2-diamine

C13H22N2O — CID 54795786

IUPAC4-heptoxybenzene-1,2-diamine
SMILESCCCCCCCOc1ccc(N)c(N)c1
InChIInChI=1S/C13H22N2O/c1-2-3-4-5-6-9-16-11-7-8-12(14)13(15)10-11/h7-8,10H,2-6,9,14-15H2,1H3
InChIKeySIBLNZAGFBMKOP-UHFFFAOYSA-N
MW222.33 g/mol
LogP3.20
Rot. Bonds7

About 4-heptoxybenzene-1,2-diamine

4-heptoxybenzene-1,2-diamine (PubChem CID 54795786) has the molecular formula C13H22N2O and a molecular weight of 222.33 g/mol. Its IUPAC name is 4-heptoxybenzene-1,2-diamine.

Molecular Properties

Compound Name4-heptoxybenzene-1,2-diamine
PubChem CID54795786
Molecular FormulaC13H22N2O
Molecular Weight222.33 g/mol
Exact Mass222.17
IUPAC Name4-heptoxybenzene-1,2-diamine
SMILESCCCCCCCOc1ccc(N)c(N)c1
InChIInChI=1S/C13H22N2O/c1-2-3-4-5-6-9-16-11-7-8-12(14)13(15)10-11/h7-8,10H,2-6,9,14-15H2,1H3
InChIKeySIBLNZAGFBMKOP-UHFFFAOYSA-N
XLogP3.20
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 ≤ 53.20
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

2-methyl-4-nonoxyaniline
CID 43128997
4-octoxy-2-propoxyaniline
CID 63676334
2-methoxy-5-octoxyaniline
CID 103201140
2-ethoxy-4-pentoxyaniline
CID 63678215
2-amino-5-heptoxybenzoic acid
CID 54888058
1,4-di(tetradecoxy)benzene
CID 57023723
1,4-di(pentacontoxy)benzene
CID 88721659
1,4-dipentoxybenzene
CID 18314717
azane;ethane;ethene;4-octadecoxyaniline
CID 142260214
1,3-dihexadecoxybenzene
CID 12686834
5-methoxy-2-nonoxyaniline
CID 43128995
(2-amino-4-heptoxyphenyl) hydrogen sulfite
CID 67094057

Frequently Asked Questions

What is the IUPAC name of 4-heptoxybenzene-1,2-diamine?
The IUPAC name of 4-heptoxybenzene-1,2-diamine (CID 54795786) is 4-heptoxybenzene-1,2-diamine.
What is the SMILES notation for 4-heptoxybenzene-1,2-diamine?
The canonical SMILES for 4-heptoxybenzene-1,2-diamine is CCCCCCCOc1ccc(N)c(N)c1.
What is the InChIKey of 4-heptoxybenzene-1,2-diamine?
The InChIKey is SIBLNZAGFBMKOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O/c1-2-3-4-5-6-9-16-11-7-8-12(14)13(15)10-11/h7-8,10H,2-6,9,14-15H2,1H3.
What are the key properties of 4-heptoxybenzene-1,2-diamine?
4-heptoxybenzene-1,2-diamine has a molecular weight of 222.33 g/mol, XLogP of 3.20, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-heptoxybenzene-1,2-diamine is sourced from PubChem (CID 54795786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).