methyl 6-bromo-2-[2-(dimethylamino)ethylamino]-3,4-dihydro-1H-naphthalene-2-carboxylate

C16H23BrN2O2 — CID 63633254

IUPACmethyl 6-bromo-2-[2-(dimethylamino)ethylamino]-3,4-dihydro-1H-naphthalene-2-carboxylate
SMILESCOC(=O)C1(NCCN(C)C)CCc2cc(Br)ccc2C1
InChIInChI=1S/C16H23BrN2O2/c1-19(2)9-8-18-16(15(20)21-3)7-6-12-10-14(17)5-4-13(12)11-16/h4-5,10,18H,6-9,11H2,1-3H3
InChIKeySLXBATOKQLJCLV-UHFFFAOYSA-N
MW355.28 g/mol
LogP2.00
Rot. Bonds5

About methyl 6-bromo-2-[2-(dimethylamino)ethylamino]-3,4-dihydro-1H-naphthalene-2-carboxylate

methyl 6-bromo-2-[2-(dimethylamino)ethylamino]-3,4-dihydro-1H-naphthalene-2-carboxylate (PubChem CID 63633254) has the molecular formula C16H23BrN2O2 and a molecular weight of 355.28 g/mol. Its IUPAC name is methyl 6-bromo-2-[2-(dimethylamino)ethylamino]-3,4-dihydro-1H-naphthalene-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-bromo-2-[2-(dimethylamino)ethylamino]-3,4-dihydro-1H-naphthalene-2-carboxylate
PubChem CID63633254
Molecular FormulaC16H23BrN2O2
Molecular Weight355.28 g/mol
Exact Mass354.09
IUPAC Namemethyl 6-bromo-2-[2-(dimethylamino)ethylamino]-3,4-dihydro-1H-naphthalene-2-carboxylate
SMILESCOC(=O)C1(NCCN(C)C)CCc2cc(Br)ccc2C1
InChIInChI=1S/C16H23BrN2O2/c1-19(2)9-8-18-16(15(20)21-3)7-6-12-10-14(17)5-4-13(12)11-16/h4-5,10,18H,6-9,11H2,1-3H3
InChIKeySLXBATOKQLJCLV-UHFFFAOYSA-N
XLogP2.00
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.28
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 6-bromo-2-[2-(dimethylamino)ethylamino]-3,4-dihydro-1H-naphthalene-2-carboxylate?
The IUPAC name of methyl 6-bromo-2-[2-(dimethylamino)ethylamino]-3,4-dihydro-1H-naphthalene-2-carboxylate (CID 63633254) is methyl 6-bromo-2-[2-(dimethylamino)ethylamino]-3,4-dihydro-1H-naphthalene-2-carboxylate.
What is the SMILES notation for methyl 6-bromo-2-[2-(dimethylamino)ethylamino]-3,4-dihydro-1H-naphthalene-2-carboxylate?
The canonical SMILES for methyl 6-bromo-2-[2-(dimethylamino)ethylamino]-3,4-dihydro-1H-naphthalene-2-carboxylate is COC(=O)C1(NCCN(C)C)CCc2cc(Br)ccc2C1.
What is the InChIKey of methyl 6-bromo-2-[2-(dimethylamino)ethylamino]-3,4-dihydro-1H-naphthalene-2-carboxylate?
The InChIKey is SLXBATOKQLJCLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN2O2/c1-19(2)9-8-18-16(15(20)21-3)7-6-12-10-14(17)5-4-13(12)11-16/h4-5,10,18H,6-9,11H2,1-3H3.
What are the key properties of methyl 6-bromo-2-[2-(dimethylamino)ethylamino]-3,4-dihydro-1H-naphthalene-2-carboxylate?
methyl 6-bromo-2-[2-(dimethylamino)ethylamino]-3,4-dihydro-1H-naphthalene-2-carboxylate has a molecular weight of 355.28 g/mol, XLogP of 2.00, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-bromo-2-[2-(dimethylamino)ethylamino]-3,4-dihydro-1H-naphthalene-2-carboxylate is sourced from PubChem (CID 63633254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).