ethane;methyl 2-[4-[(3-aminophenyl)methyl]piperidin-1-yl]acetate

C17H28N2O2 — CID 144936692

IUPACethane;methyl 2-[4-[(3-aminophenyl)methyl]piperidin-1-yl]acetate
SMILESCC.COC(=O)CN1CCC(Cc2cccc(N)c2)CC1
InChIInChI=1S/C15H22N2O2.C2H6/c1-19-15(18)11-17-7-5-12(6-8-17)9-13-3-2-4-14(16)10-13;1-2/h2-4,10,12H,5-9,11,16H2,1H3;1-2H3
InChIKeyRGKBRGCDGMYRBL-UHFFFAOYSA-N
MW292.42 g/mol
LogP2.72
Rot. Bonds4

About ethane;methyl 2-[4-[(3-aminophenyl)methyl]piperidin-1-yl]acetate

ethane;methyl 2-[4-[(3-aminophenyl)methyl]piperidin-1-yl]acetate (PubChem CID 144936692) has the molecular formula C17H28N2O2 and a molecular weight of 292.42 g/mol. Its IUPAC name is ethane;methyl 2-[4-[(3-aminophenyl)methyl]piperidin-1-yl]acetate.

Molecular Properties

Compound Nameethane;methyl 2-[4-[(3-aminophenyl)methyl]piperidin-1-yl]acetate
PubChem CID144936692
Molecular FormulaC17H28N2O2
Molecular Weight292.42 g/mol
Exact Mass292.22
IUPAC Nameethane;methyl 2-[4-[(3-aminophenyl)methyl]piperidin-1-yl]acetate
SMILESCC.COC(=O)CN1CCC(Cc2cccc(N)c2)CC1
InChIInChI=1S/C15H22N2O2.C2H6/c1-19-15(18)11-17-7-5-12(6-8-17)9-13-3-2-4-14(16)10-13;1-2/h2-4,10,12H,5-9,11,16H2,1H3;1-2H3
InChIKeyRGKBRGCDGMYRBL-UHFFFAOYSA-N
XLogP2.72
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[4-(3-aminophenyl)sulfonylpiperazin-1-yl]acetate
CID 61140997
tert-butyl 3-[(3-aminophenyl)methyl]pyrrolidine-1-carboxylate
CID 45074451
methyl 3-(4-benzylpiperidin-1-yl)propanoate
CID 43091070
ethyl 2-[4-[(3-aminophenyl)methyl]piperazin-1-yl]acetate
CID 22330214
methyl 2-[4-[[4-[4-(cyclopentyloxymethyl)phenyl]phenyl]methyl]piperidin-1-yl]acetate
CID 126675410
2-[1-[(3-aminophenyl)methyl]piperidin-4-yl]acetamide
CID 54990221
2-(4-benzylpiperidin-1-yl)acetamide
CID 6465422
2-(3-aminophenyl)-1-[4-(methoxymethyl)piperidin-1-yl]ethanone
CID 63972458
3-[3-(4-ethylpiperidin-1-yl)propyl]aniline
CID 113290630
2-(4-benzylpiperidin-1-yl)-N-(2-methoxyethyl)acetamide
CID 42851078
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-[(3-fluorophenyl)methyl]piperidin-1-yl]acetamide
CID 60502651
ethyl 1-[(3-aminophenyl)methyl]piperidine-4-carboxylate
CID 2800723

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 2-[4-[(3-aminophenyl)methyl]piperidin-1-yl]acetate?
The IUPAC name of ethane;methyl 2-[4-[(3-aminophenyl)methyl]piperidin-1-yl]acetate (CID 144936692) is ethane;methyl 2-[4-[(3-aminophenyl)methyl]piperidin-1-yl]acetate.
What is the SMILES notation for ethane;methyl 2-[4-[(3-aminophenyl)methyl]piperidin-1-yl]acetate?
The canonical SMILES for ethane;methyl 2-[4-[(3-aminophenyl)methyl]piperidin-1-yl]acetate is CC.COC(=O)CN1CCC(Cc2cccc(N)c2)CC1.
What is the InChIKey of ethane;methyl 2-[4-[(3-aminophenyl)methyl]piperidin-1-yl]acetate?
The InChIKey is RGKBRGCDGMYRBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2.C2H6/c1-19-15(18)11-17-7-5-12(6-8-17)9-13-3-2-4-14(16)10-13;1-2/h2-4,10,12H,5-9,11,16H2,1H3;1-2H3.
What are the key properties of ethane;methyl 2-[4-[(3-aminophenyl)methyl]piperidin-1-yl]acetate?
ethane;methyl 2-[4-[(3-aminophenyl)methyl]piperidin-1-yl]acetate has a molecular weight of 292.42 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 2-[4-[(3-aminophenyl)methyl]piperidin-1-yl]acetate is sourced from PubChem (CID 144936692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).