1-[3-(aminomethyl)piperidin-1-yl]-3-(3-methylphenoxy)propan-1-one;hydrochloride

C16H25ClN2O2 — CID 119464975

IUPAC1-[3-(aminomethyl)piperidin-1-yl]-3-(3-methylphenoxy)propan-1-one;hydrochloride
SMILESCc1cccc(OCCC(=O)N2CCCC(CN)C2)c1.Cl
InChIInChI=1S/C16H24N2O2.ClH/c1-13-4-2-6-15(10-13)20-9-7-16(19)18-8-3-5-14(11-17)12-18;/h2,4,6,10,14H,3,5,7-9,11-12,17H2,1H3;1H
InChIKeyZQZLVJIKDVKOPD-UHFFFAOYSA-N
MW312.84 g/mol
LogP2.38
Rot. Bonds5

About 1-[3-(aminomethyl)piperidin-1-yl]-3-(3-methylphenoxy)propan-1-one;hydrochloride

1-[3-(aminomethyl)piperidin-1-yl]-3-(3-methylphenoxy)propan-1-one;hydrochloride (PubChem CID 119464975) has the molecular formula C16H25ClN2O2 and a molecular weight of 312.84 g/mol. Its IUPAC name is 1-[3-(aminomethyl)piperidin-1-yl]-3-(3-methylphenoxy)propan-1-one;hydrochloride.

Molecular Properties

Compound Name1-[3-(aminomethyl)piperidin-1-yl]-3-(3-methylphenoxy)propan-1-one;hydrochloride
PubChem CID119464975
Molecular FormulaC16H25ClN2O2
Molecular Weight312.84 g/mol
Exact Mass312.16
IUPAC Name1-[3-(aminomethyl)piperidin-1-yl]-3-(3-methylphenoxy)propan-1-one;hydrochloride
SMILESCc1cccc(OCCC(=O)N2CCCC(CN)C2)c1.Cl
InChIInChI=1S/C16H24N2O2.ClH/c1-13-4-2-6-15(10-13)20-9-7-16(19)18-8-3-5-14(11-17)12-18;/h2,4,6,10,14H,3,5,7-9,11-12,17H2,1H3;1H
InChIKeyZQZLVJIKDVKOPD-UHFFFAOYSA-N
XLogP2.38
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.84
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-(bromomethyl)piperidin-1-yl]-3-(3-methylphenoxy)propan-1-one
CID 80660691
1-[3-(methylamino)pyrrolidin-1-yl]-3-(3-methylphenoxy)propan-1-one
CID 81466275
1-(4-amino-3-methylpiperidin-1-yl)-3-(3-methylphenoxy)propan-1-one
CID 79867710
1-[3-(aminomethyl)piperidin-1-yl]-2-(3-methylphenyl)ethanone
CID 55220165
1-[3-(1-aminoethyl)piperidin-1-yl]-5-(3-methylphenoxy)pentan-1-one
CID 119594107
[2-[(3S)-3-[(3-methylphenoxy)methyl]piperidin-1-yl]-2-oxoethyl]urea
CID 95867203
(3R)-1-[5-(3-methylphenoxy)pentanoyl]piperidine-3-carboxylic acid
CID 124576583
1-[4-(bromomethyl)piperidin-1-yl]-3-(3-methylphenoxy)propan-1-one
CID 80678009
3-(3-methylphenoxy)-1-piperazin-1-ylpropan-1-one;hydrochloride
CID 119402035
3-(3-aminophenoxy)-1-(3-methylpiperidin-1-yl)propan-1-one
CID 61090343
3-(3-methylphenoxy)-1-(3-methylpiperazin-1-yl)propan-1-one
CID 65418099
ethyl 3-[(3-methylphenoxy)methyl]piperidine-1-carboxylate
CID 110638519

Frequently Asked Questions

What is the IUPAC name of 1-[3-(aminomethyl)piperidin-1-yl]-3-(3-methylphenoxy)propan-1-one;hydrochloride?
The IUPAC name of 1-[3-(aminomethyl)piperidin-1-yl]-3-(3-methylphenoxy)propan-1-one;hydrochloride (CID 119464975) is 1-[3-(aminomethyl)piperidin-1-yl]-3-(3-methylphenoxy)propan-1-one;hydrochloride.
What is the SMILES notation for 1-[3-(aminomethyl)piperidin-1-yl]-3-(3-methylphenoxy)propan-1-one;hydrochloride?
The canonical SMILES for 1-[3-(aminomethyl)piperidin-1-yl]-3-(3-methylphenoxy)propan-1-one;hydrochloride is Cc1cccc(OCCC(=O)N2CCCC(CN)C2)c1.Cl.
What is the InChIKey of 1-[3-(aminomethyl)piperidin-1-yl]-3-(3-methylphenoxy)propan-1-one;hydrochloride?
The InChIKey is ZQZLVJIKDVKOPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2.ClH/c1-13-4-2-6-15(10-13)20-9-7-16(19)18-8-3-5-14(11-17)12-18;/h2,4,6,10,14H,3,5,7-9,11-12,17H2,1H3;1H.
What are the key properties of 1-[3-(aminomethyl)piperidin-1-yl]-3-(3-methylphenoxy)propan-1-one;hydrochloride?
1-[3-(aminomethyl)piperidin-1-yl]-3-(3-methylphenoxy)propan-1-one;hydrochloride has a molecular weight of 312.84 g/mol, XLogP of 2.38, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(aminomethyl)piperidin-1-yl]-3-(3-methylphenoxy)propan-1-one;hydrochloride is sourced from PubChem (CID 119464975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).