(1S)-2,2-dichloro-N-[[(1S)-1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl]methyl]cyclopropane-1-carboxamide

C15H17Cl2NO2 — CID 95986974

IUPAC(1S)-2,2-dichloro-N-[[(1S)-1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl]methyl]cyclopropane-1-carboxamide
SMILESO=C(NC[C@]1(O)CCCc2ccccc21)[C@@H]1CC1(Cl)Cl
InChIInChI=1S/C15H17Cl2NO2/c16-15(17)8-12(15)13(19)18-9-14(20)7-3-5-10-4-1-2-6-11(10)14/h1-2,4,6,12,20H,3,5,7-9H2,(H,18,19)/t12-,14+/m0/s1
InChIKeyQNJXIJXCESWBSO-GXTWGEPZSA-N
MW314.21 g/mol
LogP2.52
Rot. Bonds3

About (1S)-2,2-dichloro-N-[[(1S)-1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl]methyl]cyclopropane-1-carboxamide

(1S)-2,2-dichloro-N-[[(1S)-1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl]methyl]cyclopropane-1-carboxamide (PubChem CID 95986974) has the molecular formula C15H17Cl2NO2 and a molecular weight of 314.21 g/mol. Its IUPAC name is (1S)-2,2-dichloro-N-[[(1S)-1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl]methyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name(1S)-2,2-dichloro-N-[[(1S)-1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl]methyl]cyclopropane-1-carboxamide
PubChem CID95986974
Molecular FormulaC15H17Cl2NO2
Molecular Weight314.21 g/mol
Exact Mass313.06
IUPAC Name(1S)-2,2-dichloro-N-[[(1S)-1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl]methyl]cyclopropane-1-carboxamide
SMILESO=C(NC[C@]1(O)CCCc2ccccc21)[C@@H]1CC1(Cl)Cl
InChIInChI=1S/C15H17Cl2NO2/c16-15(17)8-12(15)13(19)18-9-14(20)7-3-5-10-4-1-2-6-11(10)14/h1-2,4,6,12,20H,3,5,7-9H2,(H,18,19)/t12-,14+/m0/s1
InChIKeyQNJXIJXCESWBSO-GXTWGEPZSA-N
XLogP2.52
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.21
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2,2-dichloro-N-[(1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl)methyl]-1-methylcyclopropane-1-carboxamide
CID 111110680
N-[(1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl)methyl]-1-propylpyrrolidine-2-carboxamide
CID 111485949
N-[(1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl)methyl]-4-methylmorpholine-2-carboxamide
CID 111540494
1-(hydroxymethyl)-3,4-dihydro-2H-naphthalen-1-ol
CID 11084449
N-[(1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl)methyl]-3-(oxolan-2-yl)propanamide
CID 111110506
2-cyclobutyloxy-N-[(1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl)methyl]benzamide
CID 86972570
N-[(1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl)methyl]-1-oxidopyridin-1-ium-2-carboxamide
CID 111110472
N-[(1-hydroxy-2,3-dihydroinden-1-yl)methyl]adamantane-1-carboxamide
CID 90499031
N-[(1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl)methyl]-2-methyl-2-(4-methylpiperazin-1-yl)propanamide
CID 111540492
1-[4-[(1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl)methylamino]piperidin-1-yl]ethanone
CID 111110346
1-(aminomethyl)-3,4-dihydro-2H-naphthalen-1-ol
CID 12914859
1-(4-hydroxy-2,3-dihydro-1H-inden-1-yl)-3-[(1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl)methyl]urea
CID 166217261

Frequently Asked Questions

What is the IUPAC name of (1S)-2,2-dichloro-N-[[(1S)-1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl]methyl]cyclopropane-1-carboxamide?
The IUPAC name of (1S)-2,2-dichloro-N-[[(1S)-1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl]methyl]cyclopropane-1-carboxamide (CID 95986974) is (1S)-2,2-dichloro-N-[[(1S)-1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl]methyl]cyclopropane-1-carboxamide.
What is the SMILES notation for (1S)-2,2-dichloro-N-[[(1S)-1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl]methyl]cyclopropane-1-carboxamide?
The canonical SMILES for (1S)-2,2-dichloro-N-[[(1S)-1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl]methyl]cyclopropane-1-carboxamide is O=C(NC[C@]1(O)CCCc2ccccc21)[C@@H]1CC1(Cl)Cl.
What is the InChIKey of (1S)-2,2-dichloro-N-[[(1S)-1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl]methyl]cyclopropane-1-carboxamide?
The InChIKey is QNJXIJXCESWBSO-GXTWGEPZSA-N. The full InChI is InChI=1S/C15H17Cl2NO2/c16-15(17)8-12(15)13(19)18-9-14(20)7-3-5-10-4-1-2-6-11(10)14/h1-2,4,6,12,20H,3,5,7-9H2,(H,18,19)/t12-,14+/m0/s1.
What are the key properties of (1S)-2,2-dichloro-N-[[(1S)-1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl]methyl]cyclopropane-1-carboxamide?
(1S)-2,2-dichloro-N-[[(1S)-1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl]methyl]cyclopropane-1-carboxamide has a molecular weight of 314.21 g/mol, XLogP of 2.52, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2,2-dichloro-N-[[(1S)-1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl]methyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 95986974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).