(2S)-2-(3-bromophenyl)-2-[2-(1,3-dioxolan-2-yl)ethyl-methylamino]ethanol

C14H20BrNO3 — CID 99610216

IUPAC(2S)-2-(3-bromophenyl)-2-[2-(1,3-dioxolan-2-yl)ethyl-methylamino]ethanol
SMILESCN(CCC1OCCO1)[C@H](CO)c1cccc(Br)c1
InChIInChI=1S/C14H20BrNO3/c1-16(6-5-14-18-7-8-19-14)13(10-17)11-3-2-4-12(15)9-11/h2-4,9,13-14,17H,5-8,10H2,1H3/t13-/m1/s1
InChIKeyWLWPBPICSPTFKR-CYBMUJFWSA-N
MW330.22 g/mol
LogP2.18
Rot. Bonds6

About (2S)-2-(3-bromophenyl)-2-[2-(1,3-dioxolan-2-yl)ethyl-methylamino]ethanol

(2S)-2-(3-bromophenyl)-2-[2-(1,3-dioxolan-2-yl)ethyl-methylamino]ethanol (PubChem CID 99610216) has the molecular formula C14H20BrNO3 and a molecular weight of 330.22 g/mol. Its IUPAC name is (2S)-2-(3-bromophenyl)-2-[2-(1,3-dioxolan-2-yl)ethyl-methylamino]ethanol.

Molecular Properties

Compound Name(2S)-2-(3-bromophenyl)-2-[2-(1,3-dioxolan-2-yl)ethyl-methylamino]ethanol
PubChem CID99610216
Molecular FormulaC14H20BrNO3
Molecular Weight330.22 g/mol
Exact Mass329.06
IUPAC Name(2S)-2-(3-bromophenyl)-2-[2-(1,3-dioxolan-2-yl)ethyl-methylamino]ethanol
SMILESCN(CCC1OCCO1)[C@H](CO)c1cccc(Br)c1
InChIInChI=1S/C14H20BrNO3/c1-16(6-5-14-18-7-8-19-14)13(10-17)11-3-2-4-12(15)9-11/h2-4,9,13-14,17H,5-8,10H2,1H3/t13-/m1/s1
InChIKeyWLWPBPICSPTFKR-CYBMUJFWSA-N
XLogP2.18
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.22
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-(3-bromophenyl)-2-[methyl(2-pyrazol-1-ylethyl)amino]ethanol
CID 97331169
1-(3-chlorophenyl)-N-[2-(1,3-dioxan-2-yl)ethyl]-N-methylethanamine
CID 66472315
1-(3-bromophenyl)-N-methyl-N-(2-methylsulfanylethyl)ethane-1,2-diamine
CID 112657494
4-[[[2-amino-1-(3-bromophenyl)ethyl]-methylamino]methyl]oxan-4-ol
CID 114948515
N-[1-(3-bromophenyl)-2-hydroxyethyl]-3-(cyclopropanecarbonylamino)-N-methylbenzamide
CID 75398223
1-(3-bromophenyl)-N-(cyclohexylmethyl)-N-methylethane-1,2-diamine
CID 61444453
methyl 3-(3-bromophenyl)-3-(dimethylamino)propanoate
CID 116910238
1-(3-bromophenyl)-2-[methyl(oxolan-2-ylmethyl)amino]ethanol
CID 110898632
2-(3-bromophenyl)-2-phenylethanol
CID 118542656
2-[[2-amino-1-(3-bromophenyl)ethyl]-methylamino]cyclohexan-1-ol
CID 102631647
2-[(4,4-dimethylcyclohexyl)methyl-methylamino]-2-(3-fluorophenyl)ethanol
CID 166343238
1-(3-bromophenyl)-2-[methyl(oxan-2-ylmethyl)amino]ethanol
CID 110902060

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-bromophenyl)-2-[2-(1,3-dioxolan-2-yl)ethyl-methylamino]ethanol?
The IUPAC name of (2S)-2-(3-bromophenyl)-2-[2-(1,3-dioxolan-2-yl)ethyl-methylamino]ethanol (CID 99610216) is (2S)-2-(3-bromophenyl)-2-[2-(1,3-dioxolan-2-yl)ethyl-methylamino]ethanol.
What is the SMILES notation for (2S)-2-(3-bromophenyl)-2-[2-(1,3-dioxolan-2-yl)ethyl-methylamino]ethanol?
The canonical SMILES for (2S)-2-(3-bromophenyl)-2-[2-(1,3-dioxolan-2-yl)ethyl-methylamino]ethanol is CN(CCC1OCCO1)[C@H](CO)c1cccc(Br)c1.
What is the InChIKey of (2S)-2-(3-bromophenyl)-2-[2-(1,3-dioxolan-2-yl)ethyl-methylamino]ethanol?
The InChIKey is WLWPBPICSPTFKR-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H20BrNO3/c1-16(6-5-14-18-7-8-19-14)13(10-17)11-3-2-4-12(15)9-11/h2-4,9,13-14,17H,5-8,10H2,1H3/t13-/m1/s1.
What are the key properties of (2S)-2-(3-bromophenyl)-2-[2-(1,3-dioxolan-2-yl)ethyl-methylamino]ethanol?
(2S)-2-(3-bromophenyl)-2-[2-(1,3-dioxolan-2-yl)ethyl-methylamino]ethanol has a molecular weight of 330.22 g/mol, XLogP of 2.18, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-bromophenyl)-2-[2-(1,3-dioxolan-2-yl)ethyl-methylamino]ethanol is sourced from PubChem (CID 99610216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).