(3,4-dimethylcyclohexyl) 2-[2-(aminomethyl)phenyl]acetate

C17H25NO2 — CID 81317995

IUPAC(3,4-dimethylcyclohexyl) 2-[2-(aminomethyl)phenyl]acetate
SMILESCC1CCC(OC(=O)Cc2ccccc2CN)CC1C
InChIInChI=1S/C17H25NO2/c1-12-7-8-16(9-13(12)2)20-17(19)10-14-5-3-4-6-15(14)11-18/h3-6,12-13,16H,7-11,18H2,1-2H3
InChIKeySZSYEWLALMBFJQ-UHFFFAOYSA-N
MW275.39 g/mol
LogP3.06
Rot. Bonds4

About (3,4-dimethylcyclohexyl) 2-[2-(aminomethyl)phenyl]acetate

(3,4-dimethylcyclohexyl) 2-[2-(aminomethyl)phenyl]acetate (PubChem CID 81317995) has the molecular formula C17H25NO2 and a molecular weight of 275.39 g/mol. Its IUPAC name is (3,4-dimethylcyclohexyl) 2-[2-(aminomethyl)phenyl]acetate.

Molecular Properties

Compound Name(3,4-dimethylcyclohexyl) 2-[2-(aminomethyl)phenyl]acetate
PubChem CID81317995
Molecular FormulaC17H25NO2
Molecular Weight275.39 g/mol
Exact Mass275.19
IUPAC Name(3,4-dimethylcyclohexyl) 2-[2-(aminomethyl)phenyl]acetate
SMILESCC1CCC(OC(=O)Cc2ccccc2CN)CC1C
InChIInChI=1S/C17H25NO2/c1-12-7-8-16(9-13(12)2)20-17(19)10-14-5-3-4-6-15(14)11-18/h3-6,12-13,16H,7-11,18H2,1-2H3
InChIKeySZSYEWLALMBFJQ-UHFFFAOYSA-N
XLogP3.06
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3,4-dimethylcyclohexyl) 2-(2-aminophenyl)acetate
CID 64746109
(3,4-dimethylcyclohexyl) 2-(5-amino-2-pyridinyl)acetate
CID 107340006
(3,4-dimethylcyclohexyl) (2S)-2-amino-4-phenylbutanoate
CID 104983557
cyclopropyl 2-phenylacetate
CID 135066962
2-[2-(3,4-dimethylcyclohexyl)oxyphenyl]acetic acid
CID 80742277
2-[2-(aminomethyl)phenyl]-1-(2,3-dimethylpiperidin-1-yl)ethanone
CID 81322765
(3,4-dimethylcyclohexyl) 3-aminobutanoate
CID 64747100
(3,4-dimethylcyclohexyl) 3-sulfanylpropanoate
CID 107018830
5-O-(3,4-dimethylcyclohexyl) 1-O-ethyl pentanedioate
CID 91718107
1-(3,4-dimethylcyclohexyl)oxy-2-ethylbenzene
CID 64765860
(3,4-dimethylcyclohexyl) 4-(2-aminoethyl)benzoate
CID 64747289
(3,4-dimethylcyclohexyl) 4-aminobenzoate
CID 64746890

Frequently Asked Questions

What is the IUPAC name of (3,4-dimethylcyclohexyl) 2-[2-(aminomethyl)phenyl]acetate?
The IUPAC name of (3,4-dimethylcyclohexyl) 2-[2-(aminomethyl)phenyl]acetate (CID 81317995) is (3,4-dimethylcyclohexyl) 2-[2-(aminomethyl)phenyl]acetate.
What is the SMILES notation for (3,4-dimethylcyclohexyl) 2-[2-(aminomethyl)phenyl]acetate?
The canonical SMILES for (3,4-dimethylcyclohexyl) 2-[2-(aminomethyl)phenyl]acetate is CC1CCC(OC(=O)Cc2ccccc2CN)CC1C.
What is the InChIKey of (3,4-dimethylcyclohexyl) 2-[2-(aminomethyl)phenyl]acetate?
The InChIKey is SZSYEWLALMBFJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO2/c1-12-7-8-16(9-13(12)2)20-17(19)10-14-5-3-4-6-15(14)11-18/h3-6,12-13,16H,7-11,18H2,1-2H3.
What are the key properties of (3,4-dimethylcyclohexyl) 2-[2-(aminomethyl)phenyl]acetate?
(3,4-dimethylcyclohexyl) 2-[2-(aminomethyl)phenyl]acetate has a molecular weight of 275.39 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethylcyclohexyl) 2-[2-(aminomethyl)phenyl]acetate is sourced from PubChem (CID 81317995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).