[3-(aminomethyl)-4-methylpiperidin-1-yl]-(2-tert-butylphenyl)methanone

C18H28N2O — CID 114960434

IUPAC[3-(aminomethyl)-4-methylpiperidin-1-yl]-(2-tert-butylphenyl)methanone
SMILESCC1CCN(C(=O)c2ccccc2C(C)(C)C)CC1CN
InChIInChI=1S/C18H28N2O/c1-13-9-10-20(12-14(13)11-19)17(21)15-7-5-6-8-16(15)18(2,3)4/h5-8,13-14H,9-12,19H2,1-4H3
InChIKeyZDIWZGLZBFKUEX-UHFFFAOYSA-N
MW288.43 g/mol
LogP3.04
Rot. Bonds2

About [3-(aminomethyl)-4-methylpiperidin-1-yl]-(2-tert-butylphenyl)methanone

[3-(aminomethyl)-4-methylpiperidin-1-yl]-(2-tert-butylphenyl)methanone (PubChem CID 114960434) has the molecular formula C18H28N2O and a molecular weight of 288.43 g/mol. Its IUPAC name is [3-(aminomethyl)-4-methylpiperidin-1-yl]-(2-tert-butylphenyl)methanone.

Molecular Properties

Compound Name[3-(aminomethyl)-4-methylpiperidin-1-yl]-(2-tert-butylphenyl)methanone
PubChem CID114960434
Molecular FormulaC18H28N2O
Molecular Weight288.43 g/mol
Exact Mass288.22
IUPAC Name[3-(aminomethyl)-4-methylpiperidin-1-yl]-(2-tert-butylphenyl)methanone
SMILESCC1CCN(C(=O)c2ccccc2C(C)(C)C)CC1CN
InChIInChI=1S/C18H28N2O/c1-13-9-10-20(12-14(13)11-19)17(21)15-7-5-6-8-16(15)18(2,3)4/h5-8,13-14H,9-12,19H2,1-4H3
InChIKeyZDIWZGLZBFKUEX-UHFFFAOYSA-N
XLogP3.04
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.43
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[3-(aminomethyl)-4-methylpiperidin-1-yl]-(4-tert-butylphenyl)methanone
CID 114960375
[3-(aminomethyl)-4-methylpiperidin-1-yl]-quinolin-8-ylmethanone
CID 114960494
[3-(aminomethyl)-4-methylpiperidin-1-yl]-(2-methoxy-3-pyridinyl)methanone
CID 114960651
[3-(aminomethyl)-4-methylpiperidin-1-yl]-(2,5-dimethylphenyl)methanone
CID 114960355
[3-(aminomethyl)-4-methylpiperidin-1-yl]-(2,5-dibromophenyl)methanone
CID 114960521
[3-(aminomethyl)-4-methylpiperidin-1-yl]-(5-methylthiophen-2-yl)methanone
CID 114960623
[3-(aminomethyl)-4-methylpiperidin-1-yl]-(5-fluoro-2-methylphenyl)methanone
CID 114960337
[4-(aminomethyl)-4-methylpiperidin-1-yl]-(2-tert-butylphenyl)methanone
CID 107160173
[3-(aminomethyl)-4-methylpiperidin-1-yl]-(5-ethylthiophen-2-yl)methanone
CID 114960404
[3-(aminomethyl)-4-methylpiperidin-1-yl]-(2,4-dimethoxyphenyl)methanone
CID 114960668
[3-(aminomethyl)-4-methylpiperidin-1-yl]-(3,5-dihydroxyphenyl)methanone
CID 107705273
[3-(aminomethyl)-4-methylpiperidin-1-yl]-(3-ethyl-1-methylpyrazol-4-yl)methanone
CID 102811080

Frequently Asked Questions

What is the IUPAC name of [3-(aminomethyl)-4-methylpiperidin-1-yl]-(2-tert-butylphenyl)methanone?
The IUPAC name of [3-(aminomethyl)-4-methylpiperidin-1-yl]-(2-tert-butylphenyl)methanone (CID 114960434) is [3-(aminomethyl)-4-methylpiperidin-1-yl]-(2-tert-butylphenyl)methanone.
What is the SMILES notation for [3-(aminomethyl)-4-methylpiperidin-1-yl]-(2-tert-butylphenyl)methanone?
The canonical SMILES for [3-(aminomethyl)-4-methylpiperidin-1-yl]-(2-tert-butylphenyl)methanone is CC1CCN(C(=O)c2ccccc2C(C)(C)C)CC1CN.
What is the InChIKey of [3-(aminomethyl)-4-methylpiperidin-1-yl]-(2-tert-butylphenyl)methanone?
The InChIKey is ZDIWZGLZBFKUEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O/c1-13-9-10-20(12-14(13)11-19)17(21)15-7-5-6-8-16(15)18(2,3)4/h5-8,13-14H,9-12,19H2,1-4H3.
What are the key properties of [3-(aminomethyl)-4-methylpiperidin-1-yl]-(2-tert-butylphenyl)methanone?
[3-(aminomethyl)-4-methylpiperidin-1-yl]-(2-tert-butylphenyl)methanone has a molecular weight of 288.43 g/mol, XLogP of 3.04, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(aminomethyl)-4-methylpiperidin-1-yl]-(2-tert-butylphenyl)methanone is sourced from PubChem (CID 114960434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).