2-[(3-bromophenyl)methyl]-1-[4-(ethylaminomethyl)piperidin-1-yl]butan-1-one;hydrochloride

C19H30BrClN2O — CID 119647862

IUPAC2-[(3-bromophenyl)methyl]-1-[4-(ethylaminomethyl)piperidin-1-yl]butan-1-one;hydrochloride
SMILESCCNCC1CCN(C(=O)C(CC)Cc2cccc(Br)c2)CC1.Cl
InChIInChI=1S/C19H29BrN2O.ClH/c1-3-17(12-16-6-5-7-18(20)13-16)19(23)22-10-8-15(9-11-22)14-21-4-2;/h5-7,13,15,17,21H,3-4,8-12,14H2,1-2H3;1H
InChIKeyNPPWWDIECHJQTG-UHFFFAOYSA-N
MW417.82 g/mol
LogP4.29
Rot. Bonds7

About 2-[(3-bromophenyl)methyl]-1-[4-(ethylaminomethyl)piperidin-1-yl]butan-1-one;hydrochloride

2-[(3-bromophenyl)methyl]-1-[4-(ethylaminomethyl)piperidin-1-yl]butan-1-one;hydrochloride (PubChem CID 119647862) has the molecular formula C19H30BrClN2O and a molecular weight of 417.82 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methyl]-1-[4-(ethylaminomethyl)piperidin-1-yl]butan-1-one;hydrochloride.

Molecular Properties

Compound Name2-[(3-bromophenyl)methyl]-1-[4-(ethylaminomethyl)piperidin-1-yl]butan-1-one;hydrochloride
PubChem CID119647862
Molecular FormulaC19H30BrClN2O
Molecular Weight417.82 g/mol
Exact Mass416.12
IUPAC Name2-[(3-bromophenyl)methyl]-1-[4-(ethylaminomethyl)piperidin-1-yl]butan-1-one;hydrochloride
SMILESCCNCC1CCN(C(=O)C(CC)Cc2cccc(Br)c2)CC1.Cl
InChIInChI=1S/C19H29BrN2O.ClH/c1-3-17(12-16-6-5-7-18(20)13-16)19(23)22-10-8-15(9-11-22)14-21-4-2;/h5-7,13,15,17,21H,3-4,8-12,14H2,1-2H3;1H
InChIKeyNPPWWDIECHJQTG-UHFFFAOYSA-N
XLogP4.29
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.82
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(3-bromophenyl)methyl]-4-methyl-1-[4-(methylamino)piperidin-1-yl]pentan-1-one;hydrochloride
CID 119560165
1-(4-aminopiperidin-1-yl)-2-[(3-bromophenyl)methyl]-4-methoxybutan-1-one
CID 119375894
2-[(3-bromophenyl)methyl]-1-(3-methylpiperazin-1-yl)butan-1-one
CID 119580283
3-bromo-N-[2-[4-(ethylaminomethyl)piperidin-1-yl]-2-oxoethyl]benzamide;hydrochloride
CID 119645286
2-[(2-bromophenyl)methyl]-1-[4-(methylaminomethyl)piperidin-1-yl]butan-1-one
CID 119544329
2-(cyclopentylmethyl)-1-[4-(ethylaminomethyl)piperidin-1-yl]butan-1-one
CID 119644529
1-[4-(ethylaminomethyl)piperidin-1-yl]-2-(3-methylphenyl)ethanone;hydrochloride
CID 91659501
2-(4-benzylpiperidin-1-yl)-1-[4-(ethylaminomethyl)piperidin-1-yl]propan-1-one;dihydrochloride
CID 119646213
2-[(3-bromophenyl)methyl]-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-4-methylpentan-1-one;hydrochloride
CID 119635361
2-(3-bromophenyl)-1-[4-(cyclopropylmethylamino)piperidin-1-yl]ethanone;hydrochloride
CID 119623852
1-[4-(ethylaminomethyl)piperidin-1-yl]-3-(3-methylphenyl)propan-1-one;hydrochloride
CID 119644243
1-[4-(ethylaminomethyl)piperidin-1-yl]-2-(3-methylphenoxy)propan-1-one
CID 119644184

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)methyl]-1-[4-(ethylaminomethyl)piperidin-1-yl]butan-1-one;hydrochloride?
The IUPAC name of 2-[(3-bromophenyl)methyl]-1-[4-(ethylaminomethyl)piperidin-1-yl]butan-1-one;hydrochloride (CID 119647862) is 2-[(3-bromophenyl)methyl]-1-[4-(ethylaminomethyl)piperidin-1-yl]butan-1-one;hydrochloride.
What is the SMILES notation for 2-[(3-bromophenyl)methyl]-1-[4-(ethylaminomethyl)piperidin-1-yl]butan-1-one;hydrochloride?
The canonical SMILES for 2-[(3-bromophenyl)methyl]-1-[4-(ethylaminomethyl)piperidin-1-yl]butan-1-one;hydrochloride is CCNCC1CCN(C(=O)C(CC)Cc2cccc(Br)c2)CC1.Cl.
What is the InChIKey of 2-[(3-bromophenyl)methyl]-1-[4-(ethylaminomethyl)piperidin-1-yl]butan-1-one;hydrochloride?
The InChIKey is NPPWWDIECHJQTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29BrN2O.ClH/c1-3-17(12-16-6-5-7-18(20)13-16)19(23)22-10-8-15(9-11-22)14-21-4-2;/h5-7,13,15,17,21H,3-4,8-12,14H2,1-2H3;1H.
What are the key properties of 2-[(3-bromophenyl)methyl]-1-[4-(ethylaminomethyl)piperidin-1-yl]butan-1-one;hydrochloride?
2-[(3-bromophenyl)methyl]-1-[4-(ethylaminomethyl)piperidin-1-yl]butan-1-one;hydrochloride has a molecular weight of 417.82 g/mol, XLogP of 4.29, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromophenyl)methyl]-1-[4-(ethylaminomethyl)piperidin-1-yl]butan-1-one;hydrochloride is sourced from PubChem (CID 119647862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).