N-[2-(azepan-1-yl)ethoxy]-1H-cyclopenta[a]naphthalen-3-amine

C21H26N2O — CID 57081305

IUPACN-[2-(azepan-1-yl)ethoxy]-1H-cyclopenta[a]naphthalen-3-amine
SMILESC1=C(NOCCN2CCCCCC2)c2ccc3ccccc3c2C1
InChIInChI=1S/C21H26N2O/c1-2-6-14-23(13-5-1)15-16-24-22-21-12-11-19-18-8-4-3-7-17(18)9-10-20(19)21/h3-4,7-10,12,22H,1-2,5-6,11,13-16H2
InChIKeyJUMXSPRNCAAQSC-UHFFFAOYSA-N
MW322.45 g/mol
LogP4.13
Rot. Bonds5

About N-[2-(azepan-1-yl)ethoxy]-1H-cyclopenta[a]naphthalen-3-amine

N-[2-(azepan-1-yl)ethoxy]-1H-cyclopenta[a]naphthalen-3-amine (PubChem CID 57081305) has the molecular formula C21H26N2O and a molecular weight of 322.45 g/mol. Its IUPAC name is N-[2-(azepan-1-yl)ethoxy]-1H-cyclopenta[a]naphthalen-3-amine.

Molecular Properties

Compound NameN-[2-(azepan-1-yl)ethoxy]-1H-cyclopenta[a]naphthalen-3-amine
PubChem CID57081305
Molecular FormulaC21H26N2O
Molecular Weight322.45 g/mol
Exact Mass322.20
IUPAC NameN-[2-(azepan-1-yl)ethoxy]-1H-cyclopenta[a]naphthalen-3-amine
SMILESC1=C(NOCCN2CCCCCC2)c2ccc3ccccc3c2C1
InChIInChI=1S/C21H26N2O/c1-2-6-14-23(13-5-1)15-16-24-22-21-12-11-19-18-8-4-3-7-17(18)9-10-20(19)21/h3-4,7-10,12,22H,1-2,5-6,11,13-16H2
InChIKeyJUMXSPRNCAAQSC-UHFFFAOYSA-N
XLogP4.13
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(azepan-1-yl)ethoxy]-1H-cyclopenta[a]naphthalen-3-amine?
The IUPAC name of N-[2-(azepan-1-yl)ethoxy]-1H-cyclopenta[a]naphthalen-3-amine (CID 57081305) is N-[2-(azepan-1-yl)ethoxy]-1H-cyclopenta[a]naphthalen-3-amine.
What is the SMILES notation for N-[2-(azepan-1-yl)ethoxy]-1H-cyclopenta[a]naphthalen-3-amine?
The canonical SMILES for N-[2-(azepan-1-yl)ethoxy]-1H-cyclopenta[a]naphthalen-3-amine is C1=C(NOCCN2CCCCCC2)c2ccc3ccccc3c2C1.
What is the InChIKey of N-[2-(azepan-1-yl)ethoxy]-1H-cyclopenta[a]naphthalen-3-amine?
The InChIKey is JUMXSPRNCAAQSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O/c1-2-6-14-23(13-5-1)15-16-24-22-21-12-11-19-18-8-4-3-7-17(18)9-10-20(19)21/h3-4,7-10,12,22H,1-2,5-6,11,13-16H2.
What are the key properties of N-[2-(azepan-1-yl)ethoxy]-1H-cyclopenta[a]naphthalen-3-amine?
N-[2-(azepan-1-yl)ethoxy]-1H-cyclopenta[a]naphthalen-3-amine has a molecular weight of 322.45 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(azepan-1-yl)ethoxy]-1H-cyclopenta[a]naphthalen-3-amine is sourced from PubChem (CID 57081305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).