1-pentoxy-N-pentyl-4aH-benzo[c]chromen-9-amine

C23H31NO2 — CID 88756542

IUPAC1-pentoxy-N-pentyl-4aH-benzo[c]chromen-9-amine
SMILESCCCCCNc1ccc2c(c1)=C1C(OCCCCC)=CC=CC1OC=2
InChIInChI=1S/C23H31NO2/c1-3-5-7-14-24-19-13-12-18-17-26-22-11-9-10-21(23(22)20(18)16-19)25-15-8-6-4-2/h9-13,16-17,22,24H,3-8,14-15H2,1-2H3
InChIKeyCUHRFFZOVVGCSS-UHFFFAOYSA-N
MW353.51 g/mol
LogP4.24
Rot. Bonds10

About 1-pentoxy-N-pentyl-4aH-benzo[c]chromen-9-amine

1-pentoxy-N-pentyl-4aH-benzo[c]chromen-9-amine (PubChem CID 88756542) has the molecular formula C23H31NO2 and a molecular weight of 353.51 g/mol. Its IUPAC name is 1-pentoxy-N-pentyl-4aH-benzo[c]chromen-9-amine.

Molecular Properties

Compound Name1-pentoxy-N-pentyl-4aH-benzo[c]chromen-9-amine
PubChem CID88756542
Molecular FormulaC23H31NO2
Molecular Weight353.51 g/mol
Exact Mass353.24
IUPAC Name1-pentoxy-N-pentyl-4aH-benzo[c]chromen-9-amine
SMILESCCCCCNc1ccc2c(c1)=C1C(OCCCCC)=CC=CC1OC=2
InChIInChI=1S/C23H31NO2/c1-3-5-7-14-24-19-13-12-18-17-26-22-11-9-10-21(23(22)20(18)16-19)25-15-8-6-4-2/h9-13,16-17,22,24H,3-8,14-15H2,1-2H3
InChIKeyCUHRFFZOVVGCSS-UHFFFAOYSA-N
XLogP4.24
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.51
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-pentoxy-N-pentyl-4aH-benzo[c]chromen-9-amine?
The IUPAC name of 1-pentoxy-N-pentyl-4aH-benzo[c]chromen-9-amine (CID 88756542) is 1-pentoxy-N-pentyl-4aH-benzo[c]chromen-9-amine.
What is the SMILES notation for 1-pentoxy-N-pentyl-4aH-benzo[c]chromen-9-amine?
The canonical SMILES for 1-pentoxy-N-pentyl-4aH-benzo[c]chromen-9-amine is CCCCCNc1ccc2c(c1)=C1C(OCCCCC)=CC=CC1OC=2.
What is the InChIKey of 1-pentoxy-N-pentyl-4aH-benzo[c]chromen-9-amine?
The InChIKey is CUHRFFZOVVGCSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31NO2/c1-3-5-7-14-24-19-13-12-18-17-26-22-11-9-10-21(23(22)20(18)16-19)25-15-8-6-4-2/h9-13,16-17,22,24H,3-8,14-15H2,1-2H3.
What are the key properties of 1-pentoxy-N-pentyl-4aH-benzo[c]chromen-9-amine?
1-pentoxy-N-pentyl-4aH-benzo[c]chromen-9-amine has a molecular weight of 353.51 g/mol, XLogP of 4.24, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pentoxy-N-pentyl-4aH-benzo[c]chromen-9-amine is sourced from PubChem (CID 88756542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).