2-(7-chloro-1,3-benzodioxol-5-yl)-2-(2-methylpropylamino)ethanol

C13H18ClNO3 — CID 61056354

IUPAC2-(7-chloro-1,3-benzodioxol-5-yl)-2-(2-methylpropylamino)ethanol
SMILESCC(C)CNC(CO)c1cc(Cl)c2c(c1)OCO2
InChIInChI=1S/C13H18ClNO3/c1-8(2)5-15-11(6-16)9-3-10(14)13-12(4-9)17-7-18-13/h3-4,8,11,15-16H,5-7H2,1-2H3
InChIKeyQCPOTIVQYBXSMK-UHFFFAOYSA-N
MW271.74 g/mol
LogP2.35
Rot. Bonds5

About 2-(7-chloro-1,3-benzodioxol-5-yl)-2-(2-methylpropylamino)ethanol

2-(7-chloro-1,3-benzodioxol-5-yl)-2-(2-methylpropylamino)ethanol (PubChem CID 61056354) has the molecular formula C13H18ClNO3 and a molecular weight of 271.74 g/mol. Its IUPAC name is 2-(7-chloro-1,3-benzodioxol-5-yl)-2-(2-methylpropylamino)ethanol.

Molecular Properties

Compound Name2-(7-chloro-1,3-benzodioxol-5-yl)-2-(2-methylpropylamino)ethanol
PubChem CID61056354
Molecular FormulaC13H18ClNO3
Molecular Weight271.74 g/mol
Exact Mass271.10
IUPAC Name2-(7-chloro-1,3-benzodioxol-5-yl)-2-(2-methylpropylamino)ethanol
SMILESCC(C)CNC(CO)c1cc(Cl)c2c(c1)OCO2
InChIInChI=1S/C13H18ClNO3/c1-8(2)5-15-11(6-16)9-3-10(14)13-12(4-9)17-7-18-13/h3-4,8,11,15-16H,5-7H2,1-2H3
InChIKeyQCPOTIVQYBXSMK-UHFFFAOYSA-N
XLogP2.35
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.74
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(7-bromo-1,3-benzodioxol-5-yl)-2-(2-methylpropylamino)ethanol
CID 61056570
2-(7-chloro-1,3-benzodioxol-5-yl)-2-(propan-2-ylamino)ethanol
CID 61050392
2-(7-chloro-1,3-benzodioxol-5-yl)-2-[2-(diethylamino)ethylamino]ethanol
CID 61050221
4-chloro-6-propan-2-yl-1,3-benzodioxole
CID 58332059
(2S)-2-amino-2-(7-chloro-1,3-benzodioxol-5-yl)ethanol
CID 93471728
(3S)-3-acetamido-3-(7-chloro-1,3-benzodioxol-5-yl)propanoic acid
CID 78947545
1-(7-chloro-1,3-benzodioxol-5-yl)propan-1-ol
CID 63895238
7-chloro-N-(2-methylpropyl)-1,3-benzodioxole-5-carboxamide
CID 39754944
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(2-methylpropylamino)acetamide
CID 60996487
2-(7-chloro-1,3-benzodioxol-5-yl)-2-(methylamino)acetic acid
CID 43753685
N-but-3-ynyl-1-(7-chloro-1,3-benzodioxol-5-yl)ethane-1,2-diamine
CID 116641326
2-(7-chloro-1,3-benzodioxol-5-yl)-2-(propylamino)acetamide
CID 60796925

Frequently Asked Questions

What is the IUPAC name of 2-(7-chloro-1,3-benzodioxol-5-yl)-2-(2-methylpropylamino)ethanol?
The IUPAC name of 2-(7-chloro-1,3-benzodioxol-5-yl)-2-(2-methylpropylamino)ethanol (CID 61056354) is 2-(7-chloro-1,3-benzodioxol-5-yl)-2-(2-methylpropylamino)ethanol.
What is the SMILES notation for 2-(7-chloro-1,3-benzodioxol-5-yl)-2-(2-methylpropylamino)ethanol?
The canonical SMILES for 2-(7-chloro-1,3-benzodioxol-5-yl)-2-(2-methylpropylamino)ethanol is CC(C)CNC(CO)c1cc(Cl)c2c(c1)OCO2.
What is the InChIKey of 2-(7-chloro-1,3-benzodioxol-5-yl)-2-(2-methylpropylamino)ethanol?
The InChIKey is QCPOTIVQYBXSMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO3/c1-8(2)5-15-11(6-16)9-3-10(14)13-12(4-9)17-7-18-13/h3-4,8,11,15-16H,5-7H2,1-2H3.
What are the key properties of 2-(7-chloro-1,3-benzodioxol-5-yl)-2-(2-methylpropylamino)ethanol?
2-(7-chloro-1,3-benzodioxol-5-yl)-2-(2-methylpropylamino)ethanol has a molecular weight of 271.74 g/mol, XLogP of 2.35, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-chloro-1,3-benzodioxol-5-yl)-2-(2-methylpropylamino)ethanol is sourced from PubChem (CID 61056354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).