ethyl 5-[4-[[4-(aminomethyl)cyclohexylidene]methyl]phenyl]pentanoate

C21H31NO2 — CID 54350310

IUPACethyl 5-[4-[[4-(aminomethyl)cyclohexylidene]methyl]phenyl]pentanoate
SMILESCCOC(=O)CCCCc1ccc(C=C2CCC(CN)CC2)cc1
InChIInChI=1S/C21H31NO2/c1-2-24-21(23)6-4-3-5-17-7-9-18(10-8-17)15-19-11-13-20(16-22)14-12-19/h7-10,15,20H,2-6,11-14,16,22H2,1H3/b19-15-
InChIKeyUFGFQNMQQLZXIB-CYVLTUHYSA-N
MW329.48 g/mol
LogP4.49
Rot. Bonds8

About ethyl 5-[4-[[4-(aminomethyl)cyclohexylidene]methyl]phenyl]pentanoate

ethyl 5-[4-[[4-(aminomethyl)cyclohexylidene]methyl]phenyl]pentanoate (PubChem CID 54350310) has the molecular formula C21H31NO2 and a molecular weight of 329.48 g/mol. Its IUPAC name is ethyl 5-[4-[[4-(aminomethyl)cyclohexylidene]methyl]phenyl]pentanoate.

Molecular Properties

Compound Nameethyl 5-[4-[[4-(aminomethyl)cyclohexylidene]methyl]phenyl]pentanoate
PubChem CID54350310
Molecular FormulaC21H31NO2
Molecular Weight329.48 g/mol
Exact Mass329.24
IUPAC Nameethyl 5-[4-[[4-(aminomethyl)cyclohexylidene]methyl]phenyl]pentanoate
SMILESCCOC(=O)CCCCc1ccc(C=C2CCC(CN)CC2)cc1
InChIInChI=1S/C21H31NO2/c1-2-24-21(23)6-4-3-5-17-7-9-18(10-8-17)15-19-11-13-20(16-22)14-12-19/h7-10,15,20H,2-6,11-14,16,22H2,1H3/b19-15-
InChIKeyUFGFQNMQQLZXIB-CYVLTUHYSA-N
XLogP4.49
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.48
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-[4-(2-cyclopropylethyl)phenyl]pentanoate
CID 162013129
ethyl 6-[4-(methylsulfanylmethyl)phenyl]hexanoate
CID 143472880
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CID 134946562
ethyl 5-(7-amino-5,6,7,8-tetrahydronaphthalen-2-yl)pentanoate
CID 57146036
ethyl 4-(4-methylphenyl)butanoate
CID 10013221
ethyl 10-(4-methoxyphenyl)decanoate
CID 134946560
ethyl 4-(4-hydroxyphenyl)butanoate
CID 11333255
ethyl 5-(4-prop-2-enoxyphenyl)pentanoate
CID 159399801
ethyl 5-(4-phenoxyphenyl)pentanoate
CID 10494313
ethyl 5-[4-(2,5-dimethylpyrrol-1-yl)phenyl]pentanoate
CID 19905466
ethyl 6-[4-(trifluoromethyl)phenyl]hexanoate
CID 11737774
ethyl 4-(4-chlorophenyl)butanoate
CID 14921100

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[4-[[4-(aminomethyl)cyclohexylidene]methyl]phenyl]pentanoate?
The IUPAC name of ethyl 5-[4-[[4-(aminomethyl)cyclohexylidene]methyl]phenyl]pentanoate (CID 54350310) is ethyl 5-[4-[[4-(aminomethyl)cyclohexylidene]methyl]phenyl]pentanoate.
What is the SMILES notation for ethyl 5-[4-[[4-(aminomethyl)cyclohexylidene]methyl]phenyl]pentanoate?
The canonical SMILES for ethyl 5-[4-[[4-(aminomethyl)cyclohexylidene]methyl]phenyl]pentanoate is CCOC(=O)CCCCc1ccc(C=C2CCC(CN)CC2)cc1.
What is the InChIKey of ethyl 5-[4-[[4-(aminomethyl)cyclohexylidene]methyl]phenyl]pentanoate?
The InChIKey is UFGFQNMQQLZXIB-CYVLTUHYSA-N. The full InChI is InChI=1S/C21H31NO2/c1-2-24-21(23)6-4-3-5-17-7-9-18(10-8-17)15-19-11-13-20(16-22)14-12-19/h7-10,15,20H,2-6,11-14,16,22H2,1H3/b19-15-.
What are the key properties of ethyl 5-[4-[[4-(aminomethyl)cyclohexylidene]methyl]phenyl]pentanoate?
ethyl 5-[4-[[4-(aminomethyl)cyclohexylidene]methyl]phenyl]pentanoate has a molecular weight of 329.48 g/mol, XLogP of 4.49, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[4-[[4-(aminomethyl)cyclohexylidene]methyl]phenyl]pentanoate is sourced from PubChem (CID 54350310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).