1-N-(3,4-dimethoxynaphthalen-1-yl)pentane-1,4-diamine

C17H24N2O2 — CID 12579225

IUPAC1-N-(3,4-dimethoxynaphthalen-1-yl)pentane-1,4-diamine
SMILESCOc1cc(NCCCC(C)N)c2ccccc2c1OC
InChIInChI=1S/C17H24N2O2/c1-12(18)7-6-10-19-15-11-16(20-2)17(21-3)14-9-5-4-8-13(14)15/h4-5,8-9,11-12,19H,6-7,10,18H2,1-3H3
InChIKeyARYBLGQDLHRNOB-UHFFFAOYSA-N
MW288.39 g/mol
LogP3.40
Rot. Bonds7

About 1-N-(3,4-dimethoxynaphthalen-1-yl)pentane-1,4-diamine

1-N-(3,4-dimethoxynaphthalen-1-yl)pentane-1,4-diamine (PubChem CID 12579225) has the molecular formula C17H24N2O2 and a molecular weight of 288.39 g/mol. Its IUPAC name is 1-N-(3,4-dimethoxynaphthalen-1-yl)pentane-1,4-diamine.

Molecular Properties

Compound Name1-N-(3,4-dimethoxynaphthalen-1-yl)pentane-1,4-diamine
PubChem CID12579225
Molecular FormulaC17H24N2O2
Molecular Weight288.39 g/mol
Exact Mass288.18
IUPAC Name1-N-(3,4-dimethoxynaphthalen-1-yl)pentane-1,4-diamine
SMILESCOc1cc(NCCCC(C)N)c2ccccc2c1OC
InChIInChI=1S/C17H24N2O2/c1-12(18)7-6-10-19-15-11-16(20-2)17(21-3)14-9-5-4-8-13(14)15/h4-5,8-9,11-12,19H,6-7,10,18H2,1-3H3
InChIKeyARYBLGQDLHRNOB-UHFFFAOYSA-N
XLogP3.40
TPSA56.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-N-(3,4-dimethoxynaphthalen-1-yl)pentane-1,4-diamine?
The IUPAC name of 1-N-(3,4-dimethoxynaphthalen-1-yl)pentane-1,4-diamine (CID 12579225) is 1-N-(3,4-dimethoxynaphthalen-1-yl)pentane-1,4-diamine.
What is the SMILES notation for 1-N-(3,4-dimethoxynaphthalen-1-yl)pentane-1,4-diamine?
The canonical SMILES for 1-N-(3,4-dimethoxynaphthalen-1-yl)pentane-1,4-diamine is COc1cc(NCCCC(C)N)c2ccccc2c1OC.
What is the InChIKey of 1-N-(3,4-dimethoxynaphthalen-1-yl)pentane-1,4-diamine?
The InChIKey is ARYBLGQDLHRNOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O2/c1-12(18)7-6-10-19-15-11-16(20-2)17(21-3)14-9-5-4-8-13(14)15/h4-5,8-9,11-12,19H,6-7,10,18H2,1-3H3.
What are the key properties of 1-N-(3,4-dimethoxynaphthalen-1-yl)pentane-1,4-diamine?
1-N-(3,4-dimethoxynaphthalen-1-yl)pentane-1,4-diamine has a molecular weight of 288.39 g/mol, XLogP of 3.40, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(3,4-dimethoxynaphthalen-1-yl)pentane-1,4-diamine is sourced from PubChem (CID 12579225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).