ethyl 2-[4-[4-(aminomethyl)cyclohexanecarbonyl]phenyl]acetate

C18H25NO3 — CID 54151231

IUPACethyl 2-[4-[4-(aminomethyl)cyclohexanecarbonyl]phenyl]acetate
SMILESCCOC(=O)Cc1ccc(C(=O)C2CCC(CN)CC2)cc1
InChIInChI=1S/C18H25NO3/c1-2-22-17(20)11-13-3-7-15(8-4-13)18(21)16-9-5-14(12-19)6-10-16/h3-4,7-8,14,16H,2,5-6,9-12,19H2,1H3
InChIKeyOHWOJLPAPIKVGE-UHFFFAOYSA-N
MW303.40 g/mol
LogP2.74
Rot. Bonds6

About ethyl 2-[4-[4-(aminomethyl)cyclohexanecarbonyl]phenyl]acetate

ethyl 2-[4-[4-(aminomethyl)cyclohexanecarbonyl]phenyl]acetate (PubChem CID 54151231) has the molecular formula C18H25NO3 and a molecular weight of 303.40 g/mol. Its IUPAC name is ethyl 2-[4-[4-(aminomethyl)cyclohexanecarbonyl]phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[4-(aminomethyl)cyclohexanecarbonyl]phenyl]acetate
PubChem CID54151231
Molecular FormulaC18H25NO3
Molecular Weight303.40 g/mol
Exact Mass303.18
IUPAC Nameethyl 2-[4-[4-(aminomethyl)cyclohexanecarbonyl]phenyl]acetate
SMILESCCOC(=O)Cc1ccc(C(=O)C2CCC(CN)CC2)cc1
InChIInChI=1S/C18H25NO3/c1-2-22-17(20)11-13-3-7-15(8-4-13)18(21)16-9-5-14(12-19)6-10-16/h3-4,7-8,14,16H,2,5-6,9-12,19H2,1H3
InChIKeyOHWOJLPAPIKVGE-UHFFFAOYSA-N
XLogP2.74
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[4-[4-(aminomethyl)cyclohexanecarbonyl]phenyl]-2-ethylpentanoic acid
CID 175091315
[4-(aminomethyl)cyclohexyl]-(6-methyl-3-pyridinyl)methanone
CID 116592296
5-[4-[4-(aminomethyl)cyclohexanecarbonyl]phenyl]-2-ethyl-4-methylpentanoic acid
CID 172793275
(4-ethylcyclohexyl)-(4-propylphenyl)methanone
CID 65392475
propyl 2-[4-[4-(aminomethyl)cyclohexanecarbonyl]phenyl]hexanoate
CID 163215089
2-[4-[4-(aminomethyl)cyclohexanecarbonyl]phenyl]hexyl acetate
CID 172830049
ethyl 2-[4-(aminomethyl)cyclohexyl]acetate
CID 70333182
ethyl 4-(cyclobutanecarbonyl)benzoate
CID 24724122
ethane;ethyl 2-[4-[(E)-hex-3-en-3-yl]phenyl]acetate
CID 170755975
propyl 3-[4-[4-(aminomethyl)cyclohexanecarbonyl]phenyl]-2-methylhexanoate
CID 163215094
2-[4-[4-(aminomethyl)cyclohexanecarbonyl]phenyl]propyl formate
CID 139529098
[4-(aminomethyl)cyclohexyl]-(2-methylquinolin-6-yl)methanone
CID 116592386

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[4-(aminomethyl)cyclohexanecarbonyl]phenyl]acetate?
The IUPAC name of ethyl 2-[4-[4-(aminomethyl)cyclohexanecarbonyl]phenyl]acetate (CID 54151231) is ethyl 2-[4-[4-(aminomethyl)cyclohexanecarbonyl]phenyl]acetate.
What is the SMILES notation for ethyl 2-[4-[4-(aminomethyl)cyclohexanecarbonyl]phenyl]acetate?
The canonical SMILES for ethyl 2-[4-[4-(aminomethyl)cyclohexanecarbonyl]phenyl]acetate is CCOC(=O)Cc1ccc(C(=O)C2CCC(CN)CC2)cc1.
What is the InChIKey of ethyl 2-[4-[4-(aminomethyl)cyclohexanecarbonyl]phenyl]acetate?
The InChIKey is OHWOJLPAPIKVGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO3/c1-2-22-17(20)11-13-3-7-15(8-4-13)18(21)16-9-5-14(12-19)6-10-16/h3-4,7-8,14,16H,2,5-6,9-12,19H2,1H3.
What are the key properties of ethyl 2-[4-[4-(aminomethyl)cyclohexanecarbonyl]phenyl]acetate?
ethyl 2-[4-[4-(aminomethyl)cyclohexanecarbonyl]phenyl]acetate has a molecular weight of 303.40 g/mol, XLogP of 2.74, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[4-(aminomethyl)cyclohexanecarbonyl]phenyl]acetate is sourced from PubChem (CID 54151231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).