[3-(2-aminoethyl)piperidin-1-yl]-(3,4-dihydro-1H-isochromen-1-yl)methanone;hydrochloride

C17H25ClN2O2 — CID 120727729

IUPAC[3-(2-aminoethyl)piperidin-1-yl]-(3,4-dihydro-1H-isochromen-1-yl)methanone;hydrochloride
SMILESCl.NCCC1CCCN(C(=O)C2OCCc3ccccc32)C1
InChIInChI=1S/C17H24N2O2.ClH/c18-9-7-13-4-3-10-19(12-13)17(20)16-15-6-2-1-5-14(15)8-11-21-16;/h1-2,5-6,13,16H,3-4,7-12,18H2;1H
InChIKeyPOZVZLVLFUZFSO-UHFFFAOYSA-N
MW324.85 g/mol
LogP2.31
Rot. Bonds3

About [3-(2-aminoethyl)piperidin-1-yl]-(3,4-dihydro-1H-isochromen-1-yl)methanone;hydrochloride

[3-(2-aminoethyl)piperidin-1-yl]-(3,4-dihydro-1H-isochromen-1-yl)methanone;hydrochloride (PubChem CID 120727729) has the molecular formula C17H25ClN2O2 and a molecular weight of 324.85 g/mol. Its IUPAC name is [3-(2-aminoethyl)piperidin-1-yl]-(3,4-dihydro-1H-isochromen-1-yl)methanone;hydrochloride.

Molecular Properties

Compound Name[3-(2-aminoethyl)piperidin-1-yl]-(3,4-dihydro-1H-isochromen-1-yl)methanone;hydrochloride
PubChem CID120727729
Molecular FormulaC17H25ClN2O2
Molecular Weight324.85 g/mol
Exact Mass324.16
IUPAC Name[3-(2-aminoethyl)piperidin-1-yl]-(3,4-dihydro-1H-isochromen-1-yl)methanone;hydrochloride
SMILESCl.NCCC1CCCN(C(=O)C2OCCc3ccccc32)C1
InChIInChI=1S/C17H24N2O2.ClH/c18-9-7-13-4-3-10-19(12-13)17(20)16-15-6-2-1-5-14(15)8-11-21-16;/h1-2,5-6,13,16H,3-4,7-12,18H2;1H
InChIKeyPOZVZLVLFUZFSO-UHFFFAOYSA-N
XLogP2.31
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.85
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(3R)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[(1R)-3,4-dihydro-1H-isochromen-1-yl]methanone
CID 124677546
[3-(2-aminoethyl)piperidin-1-yl]-(2,3-dihydro-1-benzothiophen-3-yl)methanone
CID 79212624
[3-(2-aminoethyl)piperidin-1-yl]-(2,3-dihydro-1-benzothiophen-2-yl)methanone;hydrochloride
CID 120727500
(4-amino-3-methylpiperidin-1-yl)-(3,4-dihydro-1H-isochromen-1-yl)methanone
CID 79868678
3,4-dihydro-1H-isochromen-1-yl-(3-pyrimidin-2-yloxypiperidin-1-yl)methanone
CID 122257497
3,4-dihydro-1H-isochromen-1-yl(morpholin-4-yl)methanone
CID 64592075
3,4-dihydro-1H-isochromen-1-yl-(3-pyridin-4-yloxypiperidin-1-yl)methanone
CID 122255946
[3-(5-chloropyrimidin-2-yl)oxypiperidin-1-yl]-(3,4-dihydro-1H-isochromen-1-yl)methanone
CID 122259530
[4-(cyclopropylmethylamino)piperidin-1-yl]-(3,4-dihydro-1H-isochromen-1-yl)methanone;hydrochloride
CID 119995077
3-[(3R)-1-[(1S)-1,2,3,4-tetrahydronaphthalene-1-carbonyl]piperidin-3-yl]propanoic acid
CID 125118153
[4-(cyclopropylmethylamino)piperidin-1-yl]-(3,4-dihydro-1H-isochromen-1-yl)methanone
CID 119995078
(3-aminopiperidin-1-yl)-(1,2,3,4-tetrahydronaphthalen-1-yl)methanone;hydrochloride
CID 119381033

Frequently Asked Questions

What is the IUPAC name of [3-(2-aminoethyl)piperidin-1-yl]-(3,4-dihydro-1H-isochromen-1-yl)methanone;hydrochloride?
The IUPAC name of [3-(2-aminoethyl)piperidin-1-yl]-(3,4-dihydro-1H-isochromen-1-yl)methanone;hydrochloride (CID 120727729) is [3-(2-aminoethyl)piperidin-1-yl]-(3,4-dihydro-1H-isochromen-1-yl)methanone;hydrochloride.
What is the SMILES notation for [3-(2-aminoethyl)piperidin-1-yl]-(3,4-dihydro-1H-isochromen-1-yl)methanone;hydrochloride?
The canonical SMILES for [3-(2-aminoethyl)piperidin-1-yl]-(3,4-dihydro-1H-isochromen-1-yl)methanone;hydrochloride is Cl.NCCC1CCCN(C(=O)C2OCCc3ccccc32)C1.
What is the InChIKey of [3-(2-aminoethyl)piperidin-1-yl]-(3,4-dihydro-1H-isochromen-1-yl)methanone;hydrochloride?
The InChIKey is POZVZLVLFUZFSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O2.ClH/c18-9-7-13-4-3-10-19(12-13)17(20)16-15-6-2-1-5-14(15)8-11-21-16;/h1-2,5-6,13,16H,3-4,7-12,18H2;1H.
What are the key properties of [3-(2-aminoethyl)piperidin-1-yl]-(3,4-dihydro-1H-isochromen-1-yl)methanone;hydrochloride?
[3-(2-aminoethyl)piperidin-1-yl]-(3,4-dihydro-1H-isochromen-1-yl)methanone;hydrochloride has a molecular weight of 324.85 g/mol, XLogP of 2.31, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-aminoethyl)piperidin-1-yl]-(3,4-dihydro-1H-isochromen-1-yl)methanone;hydrochloride is sourced from PubChem (CID 120727729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).