N,N-diethyl-9-hexyl-9H-xanthen-1-amine

C23H31NO — CID 69465731

IUPACN,N-diethyl-9-hexyl-9H-xanthen-1-amine
SMILESCCCCCCC1c2ccccc2Oc2cccc(N(CC)CC)c21
InChIInChI=1S/C23H31NO/c1-4-7-8-9-14-19-18-13-10-11-16-21(18)25-22-17-12-15-20(23(19)22)24(5-2)6-3/h10-13,15-17,19H,4-9,14H2,1-3H3
InChIKeyPJXZMWYHICLQHV-UHFFFAOYSA-N
MW337.51 g/mol
LogP6.74
Rot. Bonds8

About N,N-diethyl-9-hexyl-9H-xanthen-1-amine

N,N-diethyl-9-hexyl-9H-xanthen-1-amine (PubChem CID 69465731) has the molecular formula C23H31NO and a molecular weight of 337.51 g/mol. Its IUPAC name is N,N-diethyl-9-hexyl-9H-xanthen-1-amine.

Molecular Properties

Compound NameN,N-diethyl-9-hexyl-9H-xanthen-1-amine
PubChem CID69465731
Molecular FormulaC23H31NO
Molecular Weight337.51 g/mol
Exact Mass337.24
IUPAC NameN,N-diethyl-9-hexyl-9H-xanthen-1-amine
SMILESCCCCCCC1c2ccccc2Oc2cccc(N(CC)CC)c21
InChIInChI=1S/C23H31NO/c1-4-7-8-9-14-19-18-13-10-11-16-21(18)25-22-17-12-15-20(23(19)22)24(5-2)6-3/h10-13,15-17,19H,4-9,14H2,1-3H3
InChIKeyPJXZMWYHICLQHV-UHFFFAOYSA-N
XLogP6.74
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.51
LogP ≤ 56.74
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-diethyl-9-hexyl-9H-xanthen-1-amine?
The IUPAC name of N,N-diethyl-9-hexyl-9H-xanthen-1-amine (CID 69465731) is N,N-diethyl-9-hexyl-9H-xanthen-1-amine.
What is the SMILES notation for N,N-diethyl-9-hexyl-9H-xanthen-1-amine?
The canonical SMILES for N,N-diethyl-9-hexyl-9H-xanthen-1-amine is CCCCCCC1c2ccccc2Oc2cccc(N(CC)CC)c21.
What is the InChIKey of N,N-diethyl-9-hexyl-9H-xanthen-1-amine?
The InChIKey is PJXZMWYHICLQHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31NO/c1-4-7-8-9-14-19-18-13-10-11-16-21(18)25-22-17-12-15-20(23(19)22)24(5-2)6-3/h10-13,15-17,19H,4-9,14H2,1-3H3.
What are the key properties of N,N-diethyl-9-hexyl-9H-xanthen-1-amine?
N,N-diethyl-9-hexyl-9H-xanthen-1-amine has a molecular weight of 337.51 g/mol, XLogP of 6.74, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-9-hexyl-9H-xanthen-1-amine is sourced from PubChem (CID 69465731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).