(1R,2R)-2-[2-[4-(3,4-dimethoxyphenyl)butyl-methylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-ol

About (1R,2R)-2-[2-[4-(3,4-dimethoxyphenyl)butyl-methylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-ol

(1R,2R)-2-[2-[4-(3,4-dimethoxyphenyl)butyl-methylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-ol (PubChem CID 54224681) has the molecular formula C28H40FNO3 and a molecular weight of 457.63 g/mol. Its IUPAC name is (1R,2R)-2-[2-[4-(3,4-dimethoxyphenyl)butyl-methylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-ol.

Molecular Properties

Compound Name	(1R,2R)-2-[2-[4-(3,4-dimethoxyphenyl)butyl-methylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-ol
PubChem CID	54224681
Molecular Formula	C28H40FNO3
Molecular Weight	457.63 g/mol
Exact Mass	457.30
IUPAC Name	(1R,2R)-2-[2-[4-(3,4-dimethoxyphenyl)butyl-methylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-ol
SMILES	COc1ccc(CCCCN(C)CC[C@]2(O)CCc3cc(F)ccc3[C@H]2C(C)C)cc1OC
InChI	InChI=1S/C28H40FNO3/c1-20(2)27-24-11-10-23(29)19-22(24)13-14-28(27,31)15-17-30(3)16-7-6-8-21-9-12-25(32-4)26(18-21)33-5/h9-12,18-20,27,31H,6-8,13-17H2,1-5H3/t27-,28-/m1/s1
InChIKey	QFAIVBRLVMIBFO-VSGBNLITSA-N
XLogP	5.60
TPSA	41.93 Å²
H-Bond Donors	1
H-Bond Acceptors	4
Rotatable Bonds	11
Heavy Atoms	33
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.63
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (1R,2R)-2-[2-[4-(3,4-dimethoxyphenyl)butyl-methylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-ol?

The IUPAC name of (1R,2R)-2-[2-[4-(3,4-dimethoxyphenyl)butyl-methylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-ol (CID 54224681) is (1R,2R)-2-[2-[4-(3,4-dimethoxyphenyl)butyl-methylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-ol.

What is the SMILES notation for (1R,2R)-2-[2-[4-(3,4-dimethoxyphenyl)butyl-methylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-ol?

The canonical SMILES for (1R,2R)-2-[2-[4-(3,4-dimethoxyphenyl)butyl-methylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-ol is COc1ccc(CCCCN(C)CC[C@]2(O)CCc3cc(F)ccc3[C@H]2C(C)C)cc1OC.

What is the InChIKey of (1R,2R)-2-[2-[4-(3,4-dimethoxyphenyl)butyl-methylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-ol?

The InChIKey is QFAIVBRLVMIBFO-VSGBNLITSA-N. The full InChI is InChI=1S/C28H40FNO3/c1-20(2)27-24-11-10-23(29)19-22(24)13-14-28(27,31)15-17-30(3)16-7-6-8-21-9-12-25(32-4)26(18-21)33-5/h9-12,18-20,27,31H,6-8,13-17H2,1-5H3/t27-,28-/m1/s1.

What are the key properties of (1R,2R)-2-[2-[4-(3,4-dimethoxyphenyl)butyl-methylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-ol?

(1R,2R)-2-[2-[4-(3,4-dimethoxyphenyl)butyl-methylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-ol has a molecular weight of 457.63 g/mol, XLogP of 5.60, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R)-2-[2-[4-(3,4-dimethoxyphenyl)butyl-methylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-ol is sourced from PubChem (CID 54224681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).