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

C18H26N2O2 — CID 12579227

IUPAC4-N-(3,4-dimethoxynaphthalen-1-yl)hexane-1,4-diamine
SMILESCCC(CCCN)Nc1cc(OC)c(OC)c2ccccc12
InChIInChI=1S/C18H26N2O2/c1-4-13(8-7-11-19)20-16-12-17(21-2)18(22-3)15-10-6-5-9-14(15)16/h5-6,9-10,12-13,20H,4,7-8,11,19H2,1-3H3
InChIKeyMHIFSCBCQJUTGT-UHFFFAOYSA-N
MW302.42 g/mol
LogP3.79
Rot. Bonds8

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

4-N-(3,4-dimethoxynaphthalen-1-yl)hexane-1,4-diamine (PubChem CID 12579227) has the molecular formula C18H26N2O2 and a molecular weight of 302.42 g/mol. Its IUPAC name is 4-N-(3,4-dimethoxynaphthalen-1-yl)hexane-1,4-diamine.

Molecular Properties

Compound Name4-N-(3,4-dimethoxynaphthalen-1-yl)hexane-1,4-diamine
PubChem CID12579227
Molecular FormulaC18H26N2O2
Molecular Weight302.42 g/mol
Exact Mass302.20
IUPAC Name4-N-(3,4-dimethoxynaphthalen-1-yl)hexane-1,4-diamine
SMILESCCC(CCCN)Nc1cc(OC)c(OC)c2ccccc12
InChIInChI=1S/C18H26N2O2/c1-4-13(8-7-11-19)20-16-12-17(21-2)18(22-3)15-10-6-5-9-14(15)16/h5-6,9-10,12-13,20H,4,7-8,11,19H2,1-3H3
InChIKeyMHIFSCBCQJUTGT-UHFFFAOYSA-N
XLogP3.79
TPSA56.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-N-(3,4-dimethoxynaphthalen-1-yl)hexane-1,4-diamine?
The IUPAC name of 4-N-(3,4-dimethoxynaphthalen-1-yl)hexane-1,4-diamine (CID 12579227) is 4-N-(3,4-dimethoxynaphthalen-1-yl)hexane-1,4-diamine.
What is the SMILES notation for 4-N-(3,4-dimethoxynaphthalen-1-yl)hexane-1,4-diamine?
The canonical SMILES for 4-N-(3,4-dimethoxynaphthalen-1-yl)hexane-1,4-diamine is CCC(CCCN)Nc1cc(OC)c(OC)c2ccccc12.
What is the InChIKey of 4-N-(3,4-dimethoxynaphthalen-1-yl)hexane-1,4-diamine?
The InChIKey is MHIFSCBCQJUTGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O2/c1-4-13(8-7-11-19)20-16-12-17(21-2)18(22-3)15-10-6-5-9-14(15)16/h5-6,9-10,12-13,20H,4,7-8,11,19H2,1-3H3.
What are the key properties of 4-N-(3,4-dimethoxynaphthalen-1-yl)hexane-1,4-diamine?
4-N-(3,4-dimethoxynaphthalen-1-yl)hexane-1,4-diamine has a molecular weight of 302.42 g/mol, XLogP of 3.79, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3,4-dimethoxynaphthalen-1-yl)hexane-1,4-diamine is sourced from PubChem (CID 12579227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).