ethyl (1S)-2-[[butyl(methyl)amino]methyl]-1-phenylcyclopropane-1-carboxylate;hydrochloride

C18H28ClNO2 — CID 45264897

IUPACethyl (1S)-2-[[butyl(methyl)amino]methyl]-1-phenylcyclopropane-1-carboxylate;hydrochloride
SMILESCCCCN(C)CC1C[C@@]1(C(=O)OCC)c1ccccc1.Cl
InChIInChI=1S/C18H27NO2.ClH/c1-4-6-12-19(3)14-16-13-18(16,17(20)21-5-2)15-10-8-7-9-11-15;/h7-11,16H,4-6,12-14H2,1-3H3;1H/t16?,18-;/m1./s1
InChIKeyGRCHBMOCWOXXEW-KWNHMLIUSA-N
MW325.88 g/mol
LogP3.66
Rot. Bonds8

About ethyl (1S)-2-[[butyl(methyl)amino]methyl]-1-phenylcyclopropane-1-carboxylate;hydrochloride

ethyl (1S)-2-[[butyl(methyl)amino]methyl]-1-phenylcyclopropane-1-carboxylate;hydrochloride (PubChem CID 45264897) has the molecular formula C18H28ClNO2 and a molecular weight of 325.88 g/mol. Its IUPAC name is ethyl (1S)-2-[[butyl(methyl)amino]methyl]-1-phenylcyclopropane-1-carboxylate;hydrochloride.

Molecular Properties

Compound Nameethyl (1S)-2-[[butyl(methyl)amino]methyl]-1-phenylcyclopropane-1-carboxylate;hydrochloride
PubChem CID45264897
Molecular FormulaC18H28ClNO2
Molecular Weight325.88 g/mol
Exact Mass325.18
IUPAC Nameethyl (1S)-2-[[butyl(methyl)amino]methyl]-1-phenylcyclopropane-1-carboxylate;hydrochloride
SMILESCCCCN(C)CC1C[C@@]1(C(=O)OCC)c1ccccc1.Cl
InChIInChI=1S/C18H27NO2.ClH/c1-4-6-12-19(3)14-16-13-18(16,17(20)21-5-2)15-10-8-7-9-11-15;/h7-11,16H,4-6,12-14H2,1-3H3;1H/t16?,18-;/m1./s1
InChIKeyGRCHBMOCWOXXEW-KWNHMLIUSA-N
XLogP3.66
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.88
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl (1S)-2-[[butyl(methyl)amino]methyl]-1-phenylcyclopropane-1-carboxylate;hydrochloride?
The IUPAC name of ethyl (1S)-2-[[butyl(methyl)amino]methyl]-1-phenylcyclopropane-1-carboxylate;hydrochloride (CID 45264897) is ethyl (1S)-2-[[butyl(methyl)amino]methyl]-1-phenylcyclopropane-1-carboxylate;hydrochloride.
What is the SMILES notation for ethyl (1S)-2-[[butyl(methyl)amino]methyl]-1-phenylcyclopropane-1-carboxylate;hydrochloride?
The canonical SMILES for ethyl (1S)-2-[[butyl(methyl)amino]methyl]-1-phenylcyclopropane-1-carboxylate;hydrochloride is CCCCN(C)CC1C[C@@]1(C(=O)OCC)c1ccccc1.Cl.
What is the InChIKey of ethyl (1S)-2-[[butyl(methyl)amino]methyl]-1-phenylcyclopropane-1-carboxylate;hydrochloride?
The InChIKey is GRCHBMOCWOXXEW-KWNHMLIUSA-N. The full InChI is InChI=1S/C18H27NO2.ClH/c1-4-6-12-19(3)14-16-13-18(16,17(20)21-5-2)15-10-8-7-9-11-15;/h7-11,16H,4-6,12-14H2,1-3H3;1H/t16?,18-;/m1./s1.
What are the key properties of ethyl (1S)-2-[[butyl(methyl)amino]methyl]-1-phenylcyclopropane-1-carboxylate;hydrochloride?
ethyl (1S)-2-[[butyl(methyl)amino]methyl]-1-phenylcyclopropane-1-carboxylate;hydrochloride has a molecular weight of 325.88 g/mol, XLogP of 3.66, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S)-2-[[butyl(methyl)amino]methyl]-1-phenylcyclopropane-1-carboxylate;hydrochloride is sourced from PubChem (CID 45264897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).