1-[(3S)-3-aminopiperidin-1-yl]-4-(4-chlorophenyl)butan-1-one;hydrochloride

C15H22Cl2N2O — CID 154895459

IUPAC1-[(3S)-3-aminopiperidin-1-yl]-4-(4-chlorophenyl)butan-1-one;hydrochloride
SMILESCl.N[C@H]1CCCN(C(=O)CCCc2ccc(Cl)cc2)C1
InChIInChI=1S/C15H21ClN2O.ClH/c16-13-8-6-12(7-9-13)3-1-5-15(19)18-10-2-4-14(17)11-18;/h6-9,14H,1-5,10-11,17H2;1H/t14-;/m0./s1
InChIKeyPZHSTDUHICPYDJ-UQKRIMTDSA-N
MW317.26 g/mol
LogP3.03
Rot. Bonds4

About 1-[(3S)-3-aminopiperidin-1-yl]-4-(4-chlorophenyl)butan-1-one;hydrochloride

1-[(3S)-3-aminopiperidin-1-yl]-4-(4-chlorophenyl)butan-1-one;hydrochloride (PubChem CID 154895459) has the molecular formula C15H22Cl2N2O and a molecular weight of 317.26 g/mol. Its IUPAC name is 1-[(3S)-3-aminopiperidin-1-yl]-4-(4-chlorophenyl)butan-1-one;hydrochloride.

Molecular Properties

Compound Name1-[(3S)-3-aminopiperidin-1-yl]-4-(4-chlorophenyl)butan-1-one;hydrochloride
PubChem CID154895459
Molecular FormulaC15H22Cl2N2O
Molecular Weight317.26 g/mol
Exact Mass316.11
IUPAC Name1-[(3S)-3-aminopiperidin-1-yl]-4-(4-chlorophenyl)butan-1-one;hydrochloride
SMILESCl.N[C@H]1CCCN(C(=O)CCCc2ccc(Cl)cc2)C1
InChIInChI=1S/C15H21ClN2O.ClH/c16-13-8-6-12(7-9-13)3-1-5-15(19)18-10-2-4-14(17)11-18;/h6-9,14H,1-5,10-11,17H2;1H/t14-;/m0./s1
InChIKeyPZHSTDUHICPYDJ-UQKRIMTDSA-N
XLogP3.03
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.26
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-aminopiperidin-1-yl)-4-(3,4-dichlorophenyl)butan-1-one;hydrochloride
CID 119379855
1-(3-aminopiperidin-1-yl)-4-(4-methylphenyl)butan-1-one
CID 115277247
6-(4-chlorophenyl)-1-[3-(hydroxymethyl)piperidin-1-yl]hexan-1-one
CID 153068459
1-(3-aminopiperidin-1-yl)-3-(4-ethylphenyl)propan-1-one
CID 115277223
1-(3-aminopiperidin-1-yl)-2-(4-butylphenyl)ethanone;hydrochloride
CID 119381458
1-(3-aminopiperidin-1-yl)-4-(4-pentylphenyl)butane-1,4-dione;hydrochloride
CID 119380450
1-(3-aminopiperidin-1-yl)-4-(9H-fluoren-3-yl)butan-1-one
CID 119381181
1-[(3S)-3-aminopyrrolidin-1-yl]-2-(4-chlorophenyl)ethanone;hydrochloride
CID 119934564
1-(3-aminopyrrolidin-1-yl)-2-(4-chlorophenyl)ethanone;hydrochloride
CID 119483085
5-(4-chlorophenyl)-1-piperidin-1-ylpentan-1-one
CID 56982056
1-(3-aminopiperidin-1-yl)-2-(4-chlorophenyl)sulfanylethanone
CID 119379820
1-[(3R)-3-aminopyrrolidin-1-yl]-6-(4-iodophenyl)hexan-1-one;hydrochloride
CID 119410112

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-aminopiperidin-1-yl]-4-(4-chlorophenyl)butan-1-one;hydrochloride?
The IUPAC name of 1-[(3S)-3-aminopiperidin-1-yl]-4-(4-chlorophenyl)butan-1-one;hydrochloride (CID 154895459) is 1-[(3S)-3-aminopiperidin-1-yl]-4-(4-chlorophenyl)butan-1-one;hydrochloride.
What is the SMILES notation for 1-[(3S)-3-aminopiperidin-1-yl]-4-(4-chlorophenyl)butan-1-one;hydrochloride?
The canonical SMILES for 1-[(3S)-3-aminopiperidin-1-yl]-4-(4-chlorophenyl)butan-1-one;hydrochloride is Cl.N[C@H]1CCCN(C(=O)CCCc2ccc(Cl)cc2)C1.
What is the InChIKey of 1-[(3S)-3-aminopiperidin-1-yl]-4-(4-chlorophenyl)butan-1-one;hydrochloride?
The InChIKey is PZHSTDUHICPYDJ-UQKRIMTDSA-N. The full InChI is InChI=1S/C15H21ClN2O.ClH/c16-13-8-6-12(7-9-13)3-1-5-15(19)18-10-2-4-14(17)11-18;/h6-9,14H,1-5,10-11,17H2;1H/t14-;/m0./s1.
What are the key properties of 1-[(3S)-3-aminopiperidin-1-yl]-4-(4-chlorophenyl)butan-1-one;hydrochloride?
1-[(3S)-3-aminopiperidin-1-yl]-4-(4-chlorophenyl)butan-1-one;hydrochloride has a molecular weight of 317.26 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-aminopiperidin-1-yl]-4-(4-chlorophenyl)butan-1-one;hydrochloride is sourced from PubChem (CID 154895459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).