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

C17H24N2O2 — CID 12579223

IUPAC4-N-(3,4-dimethoxynaphthalen-1-yl)pentane-1,4-diamine
SMILESCOc1cc(NC(C)CCCN)c2ccccc2c1OC
InChIInChI=1S/C17H24N2O2/c1-12(7-6-10-18)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
InChIKeyTWJDPFAQTXVRLT-UHFFFAOYSA-N
MW288.39 g/mol
LogP3.40
Rot. Bonds7

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

4-N-(3,4-dimethoxynaphthalen-1-yl)pentane-1,4-diamine (PubChem CID 12579223) has the molecular formula C17H24N2O2 and a molecular weight of 288.39 g/mol. Its IUPAC name is 4-N-(3,4-dimethoxynaphthalen-1-yl)pentane-1,4-diamine.

Molecular Properties

Compound Name4-N-(3,4-dimethoxynaphthalen-1-yl)pentane-1,4-diamine
PubChem CID12579223
Molecular FormulaC17H24N2O2
Molecular Weight288.39 g/mol
Exact Mass288.18
IUPAC Name4-N-(3,4-dimethoxynaphthalen-1-yl)pentane-1,4-diamine
SMILESCOc1cc(NC(C)CCCN)c2ccccc2c1OC
InChIInChI=1S/C17H24N2O2/c1-12(7-6-10-18)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
InChIKeyTWJDPFAQTXVRLT-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'}

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Related Compounds

CID 784220
CID 784220
CID 668463
CID 668463
CID 2253328
CID 2253328
CID 2772097
CID 2772097
CID 256657
CID 256657
CID 784312
CID 784312
CID 2490040
CID 2490040
CID 23636355
CID 23636355
CID 24807981
CID 24807981
CID 24808344
CID 24808344
CID 162658719
CID 162658719
CID 168280024
CID 168280024

Frequently Asked Questions

What is the IUPAC name of 4-N-(3,4-dimethoxynaphthalen-1-yl)pentane-1,4-diamine?
The IUPAC name of 4-N-(3,4-dimethoxynaphthalen-1-yl)pentane-1,4-diamine (CID 12579223) is 4-N-(3,4-dimethoxynaphthalen-1-yl)pentane-1,4-diamine.
What is the SMILES notation for 4-N-(3,4-dimethoxynaphthalen-1-yl)pentane-1,4-diamine?
The canonical SMILES for 4-N-(3,4-dimethoxynaphthalen-1-yl)pentane-1,4-diamine is COc1cc(NC(C)CCCN)c2ccccc2c1OC.
What is the InChIKey of 4-N-(3,4-dimethoxynaphthalen-1-yl)pentane-1,4-diamine?
The InChIKey is TWJDPFAQTXVRLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O2/c1-12(7-6-10-18)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 4-N-(3,4-dimethoxynaphthalen-1-yl)pentane-1,4-diamine?
4-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 4-N-(3,4-dimethoxynaphthalen-1-yl)pentane-1,4-diamine is sourced from PubChem (CID 12579223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).