ethane;methyl 5-bromo-2-piperidin-1-ylbenzoate;N-methylpropan-1-amine

C19H33BrN2O2 — CID 144754383

IUPACethane;methyl 5-bromo-2-piperidin-1-ylbenzoate;N-methylpropan-1-amine
SMILESCC.CCCNC.COC(=O)c1cc(Br)ccc1N1CCCCC1
InChIInChI=1S/C13H16BrNO2.C4H11N.C2H6/c1-17-13(16)11-9-10(14)5-6-12(11)15-7-3-2-4-8-15;1-3-4-5-2;1-2/h5-6,9H,2-4,7-8H2,1H3;5H,3-4H2,1-2H3;1-2H3
InChIKeyNZBICNZMZOXYHD-UHFFFAOYSA-N
MW401.39 g/mol
LogP4.87
Rot. Bonds4

About ethane;methyl 5-bromo-2-piperidin-1-ylbenzoate;N-methylpropan-1-amine

ethane;methyl 5-bromo-2-piperidin-1-ylbenzoate;N-methylpropan-1-amine (PubChem CID 144754383) has the molecular formula C19H33BrN2O2 and a molecular weight of 401.39 g/mol. Its IUPAC name is ethane;methyl 5-bromo-2-piperidin-1-ylbenzoate;N-methylpropan-1-amine.

Molecular Properties

Compound Nameethane;methyl 5-bromo-2-piperidin-1-ylbenzoate;N-methylpropan-1-amine
PubChem CID144754383
Molecular FormulaC19H33BrN2O2
Molecular Weight401.39 g/mol
Exact Mass400.17
IUPAC Nameethane;methyl 5-bromo-2-piperidin-1-ylbenzoate;N-methylpropan-1-amine
SMILESCC.CCCNC.COC(=O)c1cc(Br)ccc1N1CCCCC1
InChIInChI=1S/C13H16BrNO2.C4H11N.C2H6/c1-17-13(16)11-9-10(14)5-6-12(11)15-7-3-2-4-8-15;1-3-4-5-2;1-2/h5-6,9H,2-4,7-8H2,1H3;5H,3-4H2,1-2H3;1-2H3
InChIKeyNZBICNZMZOXYHD-UHFFFAOYSA-N
XLogP4.87
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.39
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 5-bromo-2-[(3R)-3-(cyclobutylmethyl)pyrrolidin-1-yl]benzoate
CID 159469917
methyl 5-methylsulfonyl-2-piperidin-1-ylbenzoate
CID 59706417
methyl 5-(morpholin-4-ylmethyl)-2-pyrrolidin-1-ylbenzoate
CID 118695822
methyl 4,5-diethoxy-2-pyrrolidin-1-ylbenzoate
CID 168515148
methyl 5-bromo-4-methoxy-2-pyrrolidin-1-ylbenzoate
CID 168513275
5-[(4-bromobenzoyl)amino]-N-(2-methoxyethyl)-2-piperidin-1-ylbenzamide
CID 3349119
1-(5-methoxy-2-pyrrolidin-1-ylphenyl)-2-(methylamino)ethanone
CID 117374092
5-methoxycarbonyl-2-pyrrolidin-1-ylbenzoic acid
CID 168515414
N-[(4-bromo-2-pyrrolidin-1-ylphenyl)methyl]propan-1-amine
CID 43280272
1-[5-bromo-2-(3-propoxypiperidin-1-yl)phenyl]ethanone
CID 82967366
methyl 2-(azetidin-1-yl)benzoate
CID 131095388
methyl 2-pyrrolidin-1-yl-5-[(2,2,2-trifluoroacetyl)amino]benzoate
CID 91677060

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 5-bromo-2-piperidin-1-ylbenzoate;N-methylpropan-1-amine?
The IUPAC name of ethane;methyl 5-bromo-2-piperidin-1-ylbenzoate;N-methylpropan-1-amine (CID 144754383) is ethane;methyl 5-bromo-2-piperidin-1-ylbenzoate;N-methylpropan-1-amine.
What is the SMILES notation for ethane;methyl 5-bromo-2-piperidin-1-ylbenzoate;N-methylpropan-1-amine?
The canonical SMILES for ethane;methyl 5-bromo-2-piperidin-1-ylbenzoate;N-methylpropan-1-amine is CC.CCCNC.COC(=O)c1cc(Br)ccc1N1CCCCC1.
What is the InChIKey of ethane;methyl 5-bromo-2-piperidin-1-ylbenzoate;N-methylpropan-1-amine?
The InChIKey is NZBICNZMZOXYHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO2.C4H11N.C2H6/c1-17-13(16)11-9-10(14)5-6-12(11)15-7-3-2-4-8-15;1-3-4-5-2;1-2/h5-6,9H,2-4,7-8H2,1H3;5H,3-4H2,1-2H3;1-2H3.
What are the key properties of ethane;methyl 5-bromo-2-piperidin-1-ylbenzoate;N-methylpropan-1-amine?
ethane;methyl 5-bromo-2-piperidin-1-ylbenzoate;N-methylpropan-1-amine has a molecular weight of 401.39 g/mol, XLogP of 4.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 5-bromo-2-piperidin-1-ylbenzoate;N-methylpropan-1-amine is sourced from PubChem (CID 144754383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).