[2-[1-amino-2-(4-chlorophenyl)-6-(diethylamino)-3-methyl-9H-xanthen-9-yl]phenyl]methanol

C31H31ClN2O2 — CID 151612100

IUPAC[2-[1-amino-2-(4-chlorophenyl)-6-(diethylamino)-3-methyl-9H-xanthen-9-yl]phenyl]methanol
SMILESCCN(CC)c1ccc2c(c1)Oc1cc(C)c(-c3ccc(Cl)cc3)c(N)c1C2c1ccccc1CO
InChIInChI=1S/C31H31ClN2O2/c1-4-34(5-2)23-14-15-25-26(17-23)36-27-16-19(3)28(20-10-12-22(32)13-11-20)31(33)30(27)29(25)24-9-7-6-8-21(24)18-35/h6-17,29,35H,4-5,18,33H2,1-3H3
InChIKeyQMSFPKRHNRPWHW-UHFFFAOYSA-N
MW499.05 g/mol
LogP7.52
Rot. Bonds6

About [2-[1-amino-2-(4-chlorophenyl)-6-(diethylamino)-3-methyl-9H-xanthen-9-yl]phenyl]methanol

[2-[1-amino-2-(4-chlorophenyl)-6-(diethylamino)-3-methyl-9H-xanthen-9-yl]phenyl]methanol (PubChem CID 151612100) has the molecular formula C31H31ClN2O2 and a molecular weight of 499.05 g/mol. Its IUPAC name is [2-[1-amino-2-(4-chlorophenyl)-6-(diethylamino)-3-methyl-9H-xanthen-9-yl]phenyl]methanol.

Molecular Properties

Compound Name[2-[1-amino-2-(4-chlorophenyl)-6-(diethylamino)-3-methyl-9H-xanthen-9-yl]phenyl]methanol
PubChem CID151612100
Molecular FormulaC31H31ClN2O2
Molecular Weight499.05 g/mol
Exact Mass498.21
IUPAC Name[2-[1-amino-2-(4-chlorophenyl)-6-(diethylamino)-3-methyl-9H-xanthen-9-yl]phenyl]methanol
SMILESCCN(CC)c1ccc2c(c1)Oc1cc(C)c(-c3ccc(Cl)cc3)c(N)c1C2c1ccccc1CO
InChIInChI=1S/C31H31ClN2O2/c1-4-34(5-2)23-14-15-25-26(17-23)36-27-16-19(3)28(20-10-12-22(32)13-11-20)31(33)30(27)29(25)24-9-7-6-8-21(24)18-35/h6-17,29,35H,4-5,18,33H2,1-3H3
InChIKeyQMSFPKRHNRPWHW-UHFFFAOYSA-N
XLogP7.52
TPSA58.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.05
LogP ≤ 57.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[1-amino-2-(4-chlorophenyl)-6-(diethylamino)-3-methyl-9H-xanthen-9-yl]phenyl]methanol?
The IUPAC name of [2-[1-amino-2-(4-chlorophenyl)-6-(diethylamino)-3-methyl-9H-xanthen-9-yl]phenyl]methanol (CID 151612100) is [2-[1-amino-2-(4-chlorophenyl)-6-(diethylamino)-3-methyl-9H-xanthen-9-yl]phenyl]methanol.
What is the SMILES notation for [2-[1-amino-2-(4-chlorophenyl)-6-(diethylamino)-3-methyl-9H-xanthen-9-yl]phenyl]methanol?
The canonical SMILES for [2-[1-amino-2-(4-chlorophenyl)-6-(diethylamino)-3-methyl-9H-xanthen-9-yl]phenyl]methanol is CCN(CC)c1ccc2c(c1)Oc1cc(C)c(-c3ccc(Cl)cc3)c(N)c1C2c1ccccc1CO.
What is the InChIKey of [2-[1-amino-2-(4-chlorophenyl)-6-(diethylamino)-3-methyl-9H-xanthen-9-yl]phenyl]methanol?
The InChIKey is QMSFPKRHNRPWHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31ClN2O2/c1-4-34(5-2)23-14-15-25-26(17-23)36-27-16-19(3)28(20-10-12-22(32)13-11-20)31(33)30(27)29(25)24-9-7-6-8-21(24)18-35/h6-17,29,35H,4-5,18,33H2,1-3H3.
What are the key properties of [2-[1-amino-2-(4-chlorophenyl)-6-(diethylamino)-3-methyl-9H-xanthen-9-yl]phenyl]methanol?
[2-[1-amino-2-(4-chlorophenyl)-6-(diethylamino)-3-methyl-9H-xanthen-9-yl]phenyl]methanol has a molecular weight of 499.05 g/mol, XLogP of 7.52, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-amino-2-(4-chlorophenyl)-6-(diethylamino)-3-methyl-9H-xanthen-9-yl]phenyl]methanol is sourced from PubChem (CID 151612100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).