6-N-ethyl-6-N-(4-pyridin-4-ylbutyl)-5,6,7,8-tetrahydronaphthalene-1,6-diamine

C21H29N3 — CID 70057139

IUPAC6-N-ethyl-6-N-(4-pyridin-4-ylbutyl)-5,6,7,8-tetrahydronaphthalene-1,6-diamine
SMILESCCN(CCCCc1ccncc1)C1CCc2c(N)cccc2C1
InChIInChI=1S/C21H29N3/c1-2-24(15-4-3-6-17-11-13-23-14-12-17)19-9-10-20-18(16-19)7-5-8-21(20)22/h5,7-8,11-14,19H,2-4,6,9-10,15-16,22H2,1H3
InChIKeyQQTUYIHWTQRYNT-UHFFFAOYSA-N
MW323.48 g/mol
LogP3.87
Rot. Bonds7

About 6-N-ethyl-6-N-(4-pyridin-4-ylbutyl)-5,6,7,8-tetrahydronaphthalene-1,6-diamine

6-N-ethyl-6-N-(4-pyridin-4-ylbutyl)-5,6,7,8-tetrahydronaphthalene-1,6-diamine (PubChem CID 70057139) has the molecular formula C21H29N3 and a molecular weight of 323.48 g/mol. Its IUPAC name is 6-N-ethyl-6-N-(4-pyridin-4-ylbutyl)-5,6,7,8-tetrahydronaphthalene-1,6-diamine.

Molecular Properties

Compound Name6-N-ethyl-6-N-(4-pyridin-4-ylbutyl)-5,6,7,8-tetrahydronaphthalene-1,6-diamine
PubChem CID70057139
Molecular FormulaC21H29N3
Molecular Weight323.48 g/mol
Exact Mass323.24
IUPAC Name6-N-ethyl-6-N-(4-pyridin-4-ylbutyl)-5,6,7,8-tetrahydronaphthalene-1,6-diamine
SMILESCCN(CCCCc1ccncc1)C1CCc2c(N)cccc2C1
InChIInChI=1S/C21H29N3/c1-2-24(15-4-3-6-17-11-13-23-14-12-17)19-9-10-20-18(16-19)7-5-8-21(20)22/h5,7-8,11-14,19H,2-4,6,9-10,15-16,22H2,1H3
InChIKeyQQTUYIHWTQRYNT-UHFFFAOYSA-N
XLogP3.87
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.48
LogP ≤ 53.87
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 6-N-ethyl-6-N-(4-pyridin-4-ylbutyl)-5,6,7,8-tetrahydronaphthalene-1,6-diamine?
The IUPAC name of 6-N-ethyl-6-N-(4-pyridin-4-ylbutyl)-5,6,7,8-tetrahydronaphthalene-1,6-diamine (CID 70057139) is 6-N-ethyl-6-N-(4-pyridin-4-ylbutyl)-5,6,7,8-tetrahydronaphthalene-1,6-diamine.
What is the SMILES notation for 6-N-ethyl-6-N-(4-pyridin-4-ylbutyl)-5,6,7,8-tetrahydronaphthalene-1,6-diamine?
The canonical SMILES for 6-N-ethyl-6-N-(4-pyridin-4-ylbutyl)-5,6,7,8-tetrahydronaphthalene-1,6-diamine is CCN(CCCCc1ccncc1)C1CCc2c(N)cccc2C1.
What is the InChIKey of 6-N-ethyl-6-N-(4-pyridin-4-ylbutyl)-5,6,7,8-tetrahydronaphthalene-1,6-diamine?
The InChIKey is QQTUYIHWTQRYNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3/c1-2-24(15-4-3-6-17-11-13-23-14-12-17)19-9-10-20-18(16-19)7-5-8-21(20)22/h5,7-8,11-14,19H,2-4,6,9-10,15-16,22H2,1H3.
What are the key properties of 6-N-ethyl-6-N-(4-pyridin-4-ylbutyl)-5,6,7,8-tetrahydronaphthalene-1,6-diamine?
6-N-ethyl-6-N-(4-pyridin-4-ylbutyl)-5,6,7,8-tetrahydronaphthalene-1,6-diamine has a molecular weight of 323.48 g/mol, XLogP of 3.87, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-ethyl-6-N-(4-pyridin-4-ylbutyl)-5,6,7,8-tetrahydronaphthalene-1,6-diamine is sourced from PubChem (CID 70057139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).