3-[5-[3-(dimethylamino)propyl]-9,9-dimethylxanthen-4-yl]-N,N-dimethylpropan-1-amine

C25H36N2O — CID 101055302

IUPAC3-[5-[3-(dimethylamino)propyl]-9,9-dimethylxanthen-4-yl]-N,N-dimethylpropan-1-amine
SMILESCN(C)CCCc1cccc2c1Oc1c(CCCN(C)C)cccc1C2(C)C
InChIInChI=1S/C25H36N2O/c1-25(2)21-15-7-11-19(13-9-17-26(3)4)23(21)28-24-20(12-8-16-22(24)25)14-10-18-27(5)6/h7-8,11-12,15-16H,9-10,13-14,17-18H2,1-6H3
InChIKeyBQOCMVUOVWGHKQ-UHFFFAOYSA-N
MW380.58 g/mol
LogP5.11
Rot. Bonds8

About 3-[5-[3-(dimethylamino)propyl]-9,9-dimethylxanthen-4-yl]-N,N-dimethylpropan-1-amine

3-[5-[3-(dimethylamino)propyl]-9,9-dimethylxanthen-4-yl]-N,N-dimethylpropan-1-amine (PubChem CID 101055302) has the molecular formula C25H36N2O and a molecular weight of 380.58 g/mol. Its IUPAC name is 3-[5-[3-(dimethylamino)propyl]-9,9-dimethylxanthen-4-yl]-N,N-dimethylpropan-1-amine.

Molecular Properties

Compound Name3-[5-[3-(dimethylamino)propyl]-9,9-dimethylxanthen-4-yl]-N,N-dimethylpropan-1-amine
PubChem CID101055302
Molecular FormulaC25H36N2O
Molecular Weight380.58 g/mol
Exact Mass380.28
IUPAC Name3-[5-[3-(dimethylamino)propyl]-9,9-dimethylxanthen-4-yl]-N,N-dimethylpropan-1-amine
SMILESCN(C)CCCc1cccc2c1Oc1c(CCCN(C)C)cccc1C2(C)C
InChIInChI=1S/C25H36N2O/c1-25(2)21-15-7-11-19(13-9-17-26(3)4)23(21)28-24-20(12-8-16-22(24)25)14-10-18-27(5)6/h7-8,11-12,15-16H,9-10,13-14,17-18H2,1-6H3
InChIKeyBQOCMVUOVWGHKQ-UHFFFAOYSA-N
XLogP5.11
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.58
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[3-(dimethylamino)propyl]-9,9-dimethylxanthen-4-yl]-N,N-dimethylpropan-1-amine?
The IUPAC name of 3-[5-[3-(dimethylamino)propyl]-9,9-dimethylxanthen-4-yl]-N,N-dimethylpropan-1-amine (CID 101055302) is 3-[5-[3-(dimethylamino)propyl]-9,9-dimethylxanthen-4-yl]-N,N-dimethylpropan-1-amine.
What is the SMILES notation for 3-[5-[3-(dimethylamino)propyl]-9,9-dimethylxanthen-4-yl]-N,N-dimethylpropan-1-amine?
The canonical SMILES for 3-[5-[3-(dimethylamino)propyl]-9,9-dimethylxanthen-4-yl]-N,N-dimethylpropan-1-amine is CN(C)CCCc1cccc2c1Oc1c(CCCN(C)C)cccc1C2(C)C.
What is the InChIKey of 3-[5-[3-(dimethylamino)propyl]-9,9-dimethylxanthen-4-yl]-N,N-dimethylpropan-1-amine?
The InChIKey is BQOCMVUOVWGHKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N2O/c1-25(2)21-15-7-11-19(13-9-17-26(3)4)23(21)28-24-20(12-8-16-22(24)25)14-10-18-27(5)6/h7-8,11-12,15-16H,9-10,13-14,17-18H2,1-6H3.
What are the key properties of 3-[5-[3-(dimethylamino)propyl]-9,9-dimethylxanthen-4-yl]-N,N-dimethylpropan-1-amine?
3-[5-[3-(dimethylamino)propyl]-9,9-dimethylxanthen-4-yl]-N,N-dimethylpropan-1-amine has a molecular weight of 380.58 g/mol, XLogP of 5.11, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[3-(dimethylamino)propyl]-9,9-dimethylxanthen-4-yl]-N,N-dimethylpropan-1-amine is sourced from PubChem (CID 101055302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).