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

C17H27ClN2O — CID 119520075

IUPAC1-[4-(1-aminoethyl)piperidin-1-yl]-3-(2-methylphenyl)propan-1-one;hydrochloride
SMILESCc1ccccc1CCC(=O)N1CCC(C(C)N)CC1.Cl
InChIInChI=1S/C17H26N2O.ClH/c1-13-5-3-4-6-15(13)7-8-17(20)19-11-9-16(10-12-19)14(2)18;/h3-6,14,16H,7-12,18H2,1-2H3;1H
InChIKeyUADLEFPEVOZDSZ-UHFFFAOYSA-N
MW310.87 g/mol
LogP2.94
Rot. Bonds4

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

1-[4-(1-aminoethyl)piperidin-1-yl]-3-(2-methylphenyl)propan-1-one;hydrochloride (PubChem CID 119520075) has the molecular formula C17H27ClN2O and a molecular weight of 310.87 g/mol. Its IUPAC name is 1-[4-(1-aminoethyl)piperidin-1-yl]-3-(2-methylphenyl)propan-1-one;hydrochloride.

Molecular Properties

Compound Name1-[4-(1-aminoethyl)piperidin-1-yl]-3-(2-methylphenyl)propan-1-one;hydrochloride
PubChem CID119520075
Molecular FormulaC17H27ClN2O
Molecular Weight310.87 g/mol
Exact Mass310.18
IUPAC Name1-[4-(1-aminoethyl)piperidin-1-yl]-3-(2-methylphenyl)propan-1-one;hydrochloride
SMILESCc1ccccc1CCC(=O)N1CCC(C(C)N)CC1.Cl
InChIInChI=1S/C17H26N2O.ClH/c1-13-5-3-4-6-15(13)7-8-17(20)19-11-9-16(10-12-19)14(2)18;/h3-6,14,16H,7-12,18H2,1-2H3;1H
InChIKeyUADLEFPEVOZDSZ-UHFFFAOYSA-N
XLogP2.94
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.87
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[4-(1-aminoethyl)piperidin-1-yl]-3-(2-methoxyphenyl)propan-1-one;hydrochloride
CID 119517304
2-fluoro-2-[1-[3-(2-methylphenyl)propanoyl]piperidin-4-yl]acetic acid
CID 166317343
ethyl 4-[3-(2-methylphenyl)propanoyl]piperazine-1-carboxylate
CID 110756038
1-(3-ethyl-4-hydroxypiperidin-1-yl)-3-(2-methylphenyl)propan-1-one
CID 114509852
1-[4-(1-aminoethyl)piperidin-1-yl]-3-(4-bromophenyl)propan-1-one;hydrochloride
CID 119519933
1-[4-(2-hydroxyethoxy)piperidin-1-yl]-3-(2-methylphenyl)propan-1-one
CID 82015841
1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-3-(2-methylphenyl)propan-1-one
CID 79411304
N-[3-[4-(1-aminoethyl)piperidin-1-yl]-3-oxopropyl]-2-phenylacetamide
CID 119516744
1-[4-(1-aminoethyl)piperidin-1-yl]-3-(2-phenylphenoxy)propan-1-one;hydrochloride
CID 119519550
1-(4-chloro-3-methylpiperidin-1-yl)-3-(2-methylphenyl)propan-1-one
CID 114683007
1-[4-(cyclopentanecarbonyl)-1,4-diazepan-1-yl]-3-(2-methylphenyl)propan-1-one
CID 110797863
1-[4-(1-aminoethyl)piperidin-1-yl]-2-(2,6-dichlorophenyl)ethanone;hydrochloride
CID 119520540

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-aminoethyl)piperidin-1-yl]-3-(2-methylphenyl)propan-1-one;hydrochloride?
The IUPAC name of 1-[4-(1-aminoethyl)piperidin-1-yl]-3-(2-methylphenyl)propan-1-one;hydrochloride (CID 119520075) is 1-[4-(1-aminoethyl)piperidin-1-yl]-3-(2-methylphenyl)propan-1-one;hydrochloride.
What is the SMILES notation for 1-[4-(1-aminoethyl)piperidin-1-yl]-3-(2-methylphenyl)propan-1-one;hydrochloride?
The canonical SMILES for 1-[4-(1-aminoethyl)piperidin-1-yl]-3-(2-methylphenyl)propan-1-one;hydrochloride is Cc1ccccc1CCC(=O)N1CCC(C(C)N)CC1.Cl.
What is the InChIKey of 1-[4-(1-aminoethyl)piperidin-1-yl]-3-(2-methylphenyl)propan-1-one;hydrochloride?
The InChIKey is UADLEFPEVOZDSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O.ClH/c1-13-5-3-4-6-15(13)7-8-17(20)19-11-9-16(10-12-19)14(2)18;/h3-6,14,16H,7-12,18H2,1-2H3;1H.
What are the key properties of 1-[4-(1-aminoethyl)piperidin-1-yl]-3-(2-methylphenyl)propan-1-one;hydrochloride?
1-[4-(1-aminoethyl)piperidin-1-yl]-3-(2-methylphenyl)propan-1-one;hydrochloride has a molecular weight of 310.87 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-aminoethyl)piperidin-1-yl]-3-(2-methylphenyl)propan-1-one;hydrochloride is sourced from PubChem (CID 119520075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).