(3-methoxyphenyl)methyl 4-(aminomethyl)cyclohexane-1-carboxylate

C16H23NO3 — CID 79525224

IUPAC(3-methoxyphenyl)methyl 4-(aminomethyl)cyclohexane-1-carboxylate
SMILESCOc1cccc(COC(=O)C2CCC(CN)CC2)c1
InChIInChI=1S/C16H23NO3/c1-19-15-4-2-3-13(9-15)11-20-16(18)14-7-5-12(10-17)6-8-14/h2-4,9,12,14H,5-8,10-11,17H2,1H3
InChIKeyLHSSVSHMYRKAMW-UHFFFAOYSA-N
MW277.36 g/mol
LogP2.50
Rot. Bonds5

About (3-methoxyphenyl)methyl 4-(aminomethyl)cyclohexane-1-carboxylate

(3-methoxyphenyl)methyl 4-(aminomethyl)cyclohexane-1-carboxylate (PubChem CID 79525224) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is (3-methoxyphenyl)methyl 4-(aminomethyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Name(3-methoxyphenyl)methyl 4-(aminomethyl)cyclohexane-1-carboxylate
PubChem CID79525224
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name(3-methoxyphenyl)methyl 4-(aminomethyl)cyclohexane-1-carboxylate
SMILESCOc1cccc(COC(=O)C2CCC(CN)CC2)c1
InChIInChI=1S/C16H23NO3/c1-19-15-4-2-3-13(9-15)11-20-16(18)14-7-5-12(10-17)6-8-14/h2-4,9,12,14H,5-8,10-11,17H2,1H3
InChIKeyLHSSVSHMYRKAMW-UHFFFAOYSA-N
XLogP2.50
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (3-methoxyphenyl)methyl 4-(aminomethyl)cyclohexane-1-carboxylate?
The IUPAC name of (3-methoxyphenyl)methyl 4-(aminomethyl)cyclohexane-1-carboxylate (CID 79525224) is (3-methoxyphenyl)methyl 4-(aminomethyl)cyclohexane-1-carboxylate.
What is the SMILES notation for (3-methoxyphenyl)methyl 4-(aminomethyl)cyclohexane-1-carboxylate?
The canonical SMILES for (3-methoxyphenyl)methyl 4-(aminomethyl)cyclohexane-1-carboxylate is COc1cccc(COC(=O)C2CCC(CN)CC2)c1.
What is the InChIKey of (3-methoxyphenyl)methyl 4-(aminomethyl)cyclohexane-1-carboxylate?
The InChIKey is LHSSVSHMYRKAMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-19-15-4-2-3-13(9-15)11-20-16(18)14-7-5-12(10-17)6-8-14/h2-4,9,12,14H,5-8,10-11,17H2,1H3.
What are the key properties of (3-methoxyphenyl)methyl 4-(aminomethyl)cyclohexane-1-carboxylate?
(3-methoxyphenyl)methyl 4-(aminomethyl)cyclohexane-1-carboxylate has a molecular weight of 277.36 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxyphenyl)methyl 4-(aminomethyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 79525224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).