N,N-dipentyl-9H-xanthen-1-amine

C23H31NO — CID 70465593

IUPACN,N-dipentyl-9H-xanthen-1-amine
SMILESCCCCCN(CCCCC)c1cccc2c1Cc1ccccc1O2
InChIInChI=1S/C23H31NO/c1-3-5-9-16-24(17-10-6-4-2)21-13-11-15-23-20(21)18-19-12-7-8-14-22(19)25-23/h7-8,11-15H,3-6,9-10,16-18H2,1-2H3
InChIKeyIKYXZBXMUHPBHV-UHFFFAOYSA-N
MW337.51 g/mol
LogP6.57
Rot. Bonds9

About N,N-dipentyl-9H-xanthen-1-amine

N,N-dipentyl-9H-xanthen-1-amine (PubChem CID 70465593) has the molecular formula C23H31NO and a molecular weight of 337.51 g/mol. Its IUPAC name is N,N-dipentyl-9H-xanthen-1-amine.

Molecular Properties

Compound NameN,N-dipentyl-9H-xanthen-1-amine
PubChem CID70465593
Molecular FormulaC23H31NO
Molecular Weight337.51 g/mol
Exact Mass337.24
IUPAC NameN,N-dipentyl-9H-xanthen-1-amine
SMILESCCCCCN(CCCCC)c1cccc2c1Cc1ccccc1O2
InChIInChI=1S/C23H31NO/c1-3-5-9-16-24(17-10-6-4-2)21-13-11-15-23-20(21)18-19-12-7-8-14-22(19)25-23/h7-8,11-15H,3-6,9-10,16-18H2,1-2H3
InChIKeyIKYXZBXMUHPBHV-UHFFFAOYSA-N
XLogP6.57
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.51
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 N,N-dipentyl-9H-xanthen-1-amine?
The IUPAC name of N,N-dipentyl-9H-xanthen-1-amine (CID 70465593) is N,N-dipentyl-9H-xanthen-1-amine.
What is the SMILES notation for N,N-dipentyl-9H-xanthen-1-amine?
The canonical SMILES for N,N-dipentyl-9H-xanthen-1-amine is CCCCCN(CCCCC)c1cccc2c1Cc1ccccc1O2.
What is the InChIKey of N,N-dipentyl-9H-xanthen-1-amine?
The InChIKey is IKYXZBXMUHPBHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31NO/c1-3-5-9-16-24(17-10-6-4-2)21-13-11-15-23-20(21)18-19-12-7-8-14-22(19)25-23/h7-8,11-15H,3-6,9-10,16-18H2,1-2H3.
What are the key properties of N,N-dipentyl-9H-xanthen-1-amine?
N,N-dipentyl-9H-xanthen-1-amine has a molecular weight of 337.51 g/mol, XLogP of 6.57, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dipentyl-9H-xanthen-1-amine is sourced from PubChem (CID 70465593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).