1-[2-(1-aminoethyl)piperidin-1-yl]-2-(4-chloro-3-methylphenoxy)propan-1-one;hydrochloride

C17H26Cl2N2O2 — CID 119436728

IUPAC1-[2-(1-aminoethyl)piperidin-1-yl]-2-(4-chloro-3-methylphenoxy)propan-1-one;hydrochloride
SMILESCc1cc(OC(C)C(=O)N2CCCCC2C(C)N)ccc1Cl.Cl
InChIInChI=1S/C17H25ClN2O2.ClH/c1-11-10-14(7-8-15(11)18)22-13(3)17(21)20-9-5-4-6-16(20)12(2)19;/h7-8,10,12-13,16H,4-6,9,19H2,1-3H3;1H
InChIKeyYXQBMADQUVAQCM-UHFFFAOYSA-N
MW361.31 g/mol
LogP3.57
Rot. Bonds4

About 1-[2-(1-aminoethyl)piperidin-1-yl]-2-(4-chloro-3-methylphenoxy)propan-1-one;hydrochloride

1-[2-(1-aminoethyl)piperidin-1-yl]-2-(4-chloro-3-methylphenoxy)propan-1-one;hydrochloride (PubChem CID 119436728) has the molecular formula C17H26Cl2N2O2 and a molecular weight of 361.31 g/mol. Its IUPAC name is 1-[2-(1-aminoethyl)piperidin-1-yl]-2-(4-chloro-3-methylphenoxy)propan-1-one;hydrochloride.

Molecular Properties

Compound Name1-[2-(1-aminoethyl)piperidin-1-yl]-2-(4-chloro-3-methylphenoxy)propan-1-one;hydrochloride
PubChem CID119436728
Molecular FormulaC17H26Cl2N2O2
Molecular Weight361.31 g/mol
Exact Mass360.14
IUPAC Name1-[2-(1-aminoethyl)piperidin-1-yl]-2-(4-chloro-3-methylphenoxy)propan-1-one;hydrochloride
SMILESCc1cc(OC(C)C(=O)N2CCCCC2C(C)N)ccc1Cl.Cl
InChIInChI=1S/C17H25ClN2O2.ClH/c1-11-10-14(7-8-15(11)18)22-13(3)17(21)20-9-5-4-6-16(20)12(2)19;/h7-8,10,12-13,16H,4-6,9,19H2,1-3H3;1H
InChIKeyYXQBMADQUVAQCM-UHFFFAOYSA-N
XLogP3.57
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.31
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(1-aminoethyl)piperidin-1-yl]-2-(4-chloro-3-methylphenoxy)ethanone;hydrochloride
CID 119436187
1-[2-(1-aminoethyl)piperidin-1-yl]-2-(4-chloro-3-methylphenoxy)ethanone
CID 119436188
1-[2-(1-aminoethyl)piperidin-1-yl]-2-phenoxypropan-1-one
CID 119437418
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(4-chloro-3-methylphenoxy)propan-1-one
CID 119633499
(2S)-1-[2-(4-chloro-3-methylphenoxy)propanoyl]pyrrolidine-2-carboxylic acid
CID 119365846
1-[2-(aminomethyl)piperidin-1-yl]-2-(3,4-dichlorophenoxy)propan-1-one
CID 119466790
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(4-chloro-3-methylphenoxy)propan-1-one;hydrochloride
CID 119486041
2-(4-chloro-3-methylphenoxy)-1-[4-(1-hydroxyethyl)piperidin-1-yl]propan-1-one
CID 111434137
1-[2-(1-aminoethyl)piperidin-1-yl]-2-[2-(trifluoromethyl)phenoxy]propan-1-one;hydrochloride
CID 119436429
N-(4-aminocyclohexyl)-2-(4-chloro-3-methylphenoxy)propanamide;hydrochloride
CID 119477645
[2-(1-aminoethyl)piperidin-1-yl]-(5-bromo-2-chlorophenyl)methanone
CID 63255328
1-[2-(4-chlorophenoxy)propanoyl]piperidine-2-carboxylic acid
CID 43239854

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-aminoethyl)piperidin-1-yl]-2-(4-chloro-3-methylphenoxy)propan-1-one;hydrochloride?
The IUPAC name of 1-[2-(1-aminoethyl)piperidin-1-yl]-2-(4-chloro-3-methylphenoxy)propan-1-one;hydrochloride (CID 119436728) is 1-[2-(1-aminoethyl)piperidin-1-yl]-2-(4-chloro-3-methylphenoxy)propan-1-one;hydrochloride.
What is the SMILES notation for 1-[2-(1-aminoethyl)piperidin-1-yl]-2-(4-chloro-3-methylphenoxy)propan-1-one;hydrochloride?
The canonical SMILES for 1-[2-(1-aminoethyl)piperidin-1-yl]-2-(4-chloro-3-methylphenoxy)propan-1-one;hydrochloride is Cc1cc(OC(C)C(=O)N2CCCCC2C(C)N)ccc1Cl.Cl.
What is the InChIKey of 1-[2-(1-aminoethyl)piperidin-1-yl]-2-(4-chloro-3-methylphenoxy)propan-1-one;hydrochloride?
The InChIKey is YXQBMADQUVAQCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25ClN2O2.ClH/c1-11-10-14(7-8-15(11)18)22-13(3)17(21)20-9-5-4-6-16(20)12(2)19;/h7-8,10,12-13,16H,4-6,9,19H2,1-3H3;1H.
What are the key properties of 1-[2-(1-aminoethyl)piperidin-1-yl]-2-(4-chloro-3-methylphenoxy)propan-1-one;hydrochloride?
1-[2-(1-aminoethyl)piperidin-1-yl]-2-(4-chloro-3-methylphenoxy)propan-1-one;hydrochloride has a molecular weight of 361.31 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-aminoethyl)piperidin-1-yl]-2-(4-chloro-3-methylphenoxy)propan-1-one;hydrochloride is sourced from PubChem (CID 119436728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).