methyl 3-[(cyclohexylamino)methyl]-4-methoxybenzoate;hydrochloride

C16H24ClNO3 — CID 90484155

IUPACmethyl 3-[(cyclohexylamino)methyl]-4-methoxybenzoate;hydrochloride
SMILESCOC(=O)c1ccc(OC)c(CNC2CCCCC2)c1.Cl
InChIInChI=1S/C16H23NO3.ClH/c1-19-15-9-8-12(16(18)20-2)10-13(15)11-17-14-6-4-3-5-7-14;/h8-10,14,17H,3-7,11H2,1-2H3;1H
InChIKeyKGXZKOXUQWEUOU-UHFFFAOYSA-N
MW313.82 g/mol
LogP3.33
Rot. Bonds5

About methyl 3-[(cyclohexylamino)methyl]-4-methoxybenzoate;hydrochloride

methyl 3-[(cyclohexylamino)methyl]-4-methoxybenzoate;hydrochloride (PubChem CID 90484155) has the molecular formula C16H24ClNO3 and a molecular weight of 313.82 g/mol. Its IUPAC name is methyl 3-[(cyclohexylamino)methyl]-4-methoxybenzoate;hydrochloride.

Molecular Properties

Compound Namemethyl 3-[(cyclohexylamino)methyl]-4-methoxybenzoate;hydrochloride
PubChem CID90484155
Molecular FormulaC16H24ClNO3
Molecular Weight313.82 g/mol
Exact Mass313.14
IUPAC Namemethyl 3-[(cyclohexylamino)methyl]-4-methoxybenzoate;hydrochloride
SMILESCOC(=O)c1ccc(OC)c(CNC2CCCCC2)c1.Cl
InChIInChI=1S/C16H23NO3.ClH/c1-19-15-9-8-12(16(18)20-2)10-13(15)11-17-14-6-4-3-5-7-14;/h8-10,14,17H,3-7,11H2,1-2H3;1H
InChIKeyKGXZKOXUQWEUOU-UHFFFAOYSA-N
XLogP3.33
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.82
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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N-[(2,5-dimethoxyphenyl)methyl]cyclopropanamine;hydrochloride
CID 167726962
N-[(2-methoxyphenyl)methyl]cyclooctanamine;hydrochloride
CID 17331524
N-[(2,4,5-trimethoxyphenyl)methyl]cycloheptanamine
CID 787242
2-(cyclopentylamino)-1-(3,4-dimethoxyphenyl)ethanone
CID 82102039
ethane;methyl 4-cyclopentyloxy-3-methoxybenzoate
CID 144796199
methyl 3-[[cyclohexyl(methylsulfonyl)amino]methyl]-4-methoxybenzoate
CID 19615891
N-[(2,4,5-trimethoxyphenyl)methyl]cycloheptanamine;hydrobromide
CID 75531363
N-[(2-methoxy-5-nitrophenyl)methyl]cyclopentanamine
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3-[(cyclohexylamino)methyl]-4-methoxybenzaldehyde;nitric acid
CID 52997170

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(cyclohexylamino)methyl]-4-methoxybenzoate;hydrochloride?
The IUPAC name of methyl 3-[(cyclohexylamino)methyl]-4-methoxybenzoate;hydrochloride (CID 90484155) is methyl 3-[(cyclohexylamino)methyl]-4-methoxybenzoate;hydrochloride.
What is the SMILES notation for methyl 3-[(cyclohexylamino)methyl]-4-methoxybenzoate;hydrochloride?
The canonical SMILES for methyl 3-[(cyclohexylamino)methyl]-4-methoxybenzoate;hydrochloride is COC(=O)c1ccc(OC)c(CNC2CCCCC2)c1.Cl.
What is the InChIKey of methyl 3-[(cyclohexylamino)methyl]-4-methoxybenzoate;hydrochloride?
The InChIKey is KGXZKOXUQWEUOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3.ClH/c1-19-15-9-8-12(16(18)20-2)10-13(15)11-17-14-6-4-3-5-7-14;/h8-10,14,17H,3-7,11H2,1-2H3;1H.
What are the key properties of methyl 3-[(cyclohexylamino)methyl]-4-methoxybenzoate;hydrochloride?
methyl 3-[(cyclohexylamino)methyl]-4-methoxybenzoate;hydrochloride has a molecular weight of 313.82 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(cyclohexylamino)methyl]-4-methoxybenzoate;hydrochloride is sourced from PubChem (CID 90484155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).