8-(8-amino-2-octoxynaphthalen-1-yl)-7-octoxynaphthalen-1-amine

C36H48N2O2 — CID 101457944

IUPAC8-(8-amino-2-octoxynaphthalen-1-yl)-7-octoxynaphthalen-1-amine
SMILESCCCCCCCCOc1ccc2cccc(N)c2c1-c1c(OCCCCCCCC)ccc2cccc(N)c12
InChIInChI=1S/C36H48N2O2/c1-3-5-7-9-11-13-25-39-31-23-21-27-17-15-19-29(37)33(27)35(31)36-32(40-26-14-12-10-8-6-4-2)24-22-28-18-16-20-30(38)34(28)36/h15-24H,3-14,25-26,37-38H2,1-2H3
InChIKeyIEYNASMMFIVTLM-UHFFFAOYSA-N
MW540.79 g/mol
LogP10.30
Rot. Bonds17

About 8-(8-amino-2-octoxynaphthalen-1-yl)-7-octoxynaphthalen-1-amine

8-(8-amino-2-octoxynaphthalen-1-yl)-7-octoxynaphthalen-1-amine (PubChem CID 101457944) has the molecular formula C36H48N2O2 and a molecular weight of 540.79 g/mol. Its IUPAC name is 8-(8-amino-2-octoxynaphthalen-1-yl)-7-octoxynaphthalen-1-amine.

Molecular Properties

Compound Name8-(8-amino-2-octoxynaphthalen-1-yl)-7-octoxynaphthalen-1-amine
PubChem CID101457944
Molecular FormulaC36H48N2O2
Molecular Weight540.79 g/mol
Exact Mass540.37
IUPAC Name8-(8-amino-2-octoxynaphthalen-1-yl)-7-octoxynaphthalen-1-amine
SMILESCCCCCCCCOc1ccc2cccc(N)c2c1-c1c(OCCCCCCCC)ccc2cccc(N)c12
InChIInChI=1S/C36H48N2O2/c1-3-5-7-9-11-13-25-39-31-23-21-27-17-15-19-29(37)33(27)35(31)36-32(40-26-14-12-10-8-6-4-2)24-22-28-18-16-20-30(38)34(28)36/h15-24H,3-14,25-26,37-38H2,1-2H3
InChIKeyIEYNASMMFIVTLM-UHFFFAOYSA-N
XLogP10.30
TPSA70.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.79
LogP ≤ 510.30
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'}

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Related Compounds

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1-decoxyphenanthrene
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1-bromo-2-nonoxynaphthalene
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1-butoxyperylene
CID 175026597
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1-dodecoxycoronene
CID 137441070
1,2,3-tridodecoxybenzene
CID 11308140
4,5-dioctoxybenzene-1,2-diamine;dihydrochloride
CID 71614381
1,4-didodecoxynaphthalene
CID 21304164
1,2,3-trihexadecoxybenzene
CID 15518170

Frequently Asked Questions

What is the IUPAC name of 8-(8-amino-2-octoxynaphthalen-1-yl)-7-octoxynaphthalen-1-amine?
The IUPAC name of 8-(8-amino-2-octoxynaphthalen-1-yl)-7-octoxynaphthalen-1-amine (CID 101457944) is 8-(8-amino-2-octoxynaphthalen-1-yl)-7-octoxynaphthalen-1-amine.
What is the SMILES notation for 8-(8-amino-2-octoxynaphthalen-1-yl)-7-octoxynaphthalen-1-amine?
The canonical SMILES for 8-(8-amino-2-octoxynaphthalen-1-yl)-7-octoxynaphthalen-1-amine is CCCCCCCCOc1ccc2cccc(N)c2c1-c1c(OCCCCCCCC)ccc2cccc(N)c12.
What is the InChIKey of 8-(8-amino-2-octoxynaphthalen-1-yl)-7-octoxynaphthalen-1-amine?
The InChIKey is IEYNASMMFIVTLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H48N2O2/c1-3-5-7-9-11-13-25-39-31-23-21-27-17-15-19-29(37)33(27)35(31)36-32(40-26-14-12-10-8-6-4-2)24-22-28-18-16-20-30(38)34(28)36/h15-24H,3-14,25-26,37-38H2,1-2H3.
What are the key properties of 8-(8-amino-2-octoxynaphthalen-1-yl)-7-octoxynaphthalen-1-amine?
8-(8-amino-2-octoxynaphthalen-1-yl)-7-octoxynaphthalen-1-amine has a molecular weight of 540.79 g/mol, XLogP of 10.30, 17 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(8-amino-2-octoxynaphthalen-1-yl)-7-octoxynaphthalen-1-amine is sourced from PubChem (CID 101457944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).