2-[(7-chloro-1,3-benzodioxol-5-yl)methyl-methylamino]propan-1-ol

C12H16ClNO3 — CID 113344617

IUPAC2-[(7-chloro-1,3-benzodioxol-5-yl)methyl-methylamino]propan-1-ol
SMILESCC(CO)N(C)Cc1cc(Cl)c2c(c1)OCO2
InChIInChI=1S/C12H16ClNO3/c1-8(6-15)14(2)5-9-3-10(13)12-11(4-9)16-7-17-12/h3-4,8,15H,5-7H2,1-2H3
InChIKeyRSIMXFVXPVNEBD-UHFFFAOYSA-N
MW257.72 g/mol
LogP1.88
Rot. Bonds4

About 2-[(7-chloro-1,3-benzodioxol-5-yl)methyl-methylamino]propan-1-ol

2-[(7-chloro-1,3-benzodioxol-5-yl)methyl-methylamino]propan-1-ol (PubChem CID 113344617) has the molecular formula C12H16ClNO3 and a molecular weight of 257.72 g/mol. Its IUPAC name is 2-[(7-chloro-1,3-benzodioxol-5-yl)methyl-methylamino]propan-1-ol.

Molecular Properties

Compound Name2-[(7-chloro-1,3-benzodioxol-5-yl)methyl-methylamino]propan-1-ol
PubChem CID113344617
Molecular FormulaC12H16ClNO3
Molecular Weight257.72 g/mol
Exact Mass257.08
IUPAC Name2-[(7-chloro-1,3-benzodioxol-5-yl)methyl-methylamino]propan-1-ol
SMILESCC(CO)N(C)Cc1cc(Cl)c2c(c1)OCO2
InChIInChI=1S/C12H16ClNO3/c1-8(6-15)14(2)5-9-3-10(13)12-11(4-9)16-7-17-12/h3-4,8,15H,5-7H2,1-2H3
InChIKeyRSIMXFVXPVNEBD-UHFFFAOYSA-N
XLogP1.88
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.72
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(7-chloro-1,3-benzodioxol-5-yl)methyl-methylamino]-2-methylpropan-1-ol
CID 115640800
7-chloro-N-(1-hydroxypropan-2-yl)-N-methyl-1,3-benzodioxole-5-carboxamide
CID 112704617
ethyl 2-[(7-chloro-1,3-benzodioxol-5-yl)methyl-propan-2-ylamino]acetate
CID 62027762
(2R)-2-[(7-chloro-1,3-benzodioxol-5-yl)methoxy]propanoic acid
CID 104875465
2-(7-chloro-1,3-benzodioxol-5-yl)-N-methylethanamine
CID 64868326
2-[(7-chloro-1,3-benzodioxol-5-yl)methyl-cyclopropylamino]acetic acid
CID 54945077
2-(7-chloro-1,3-benzodioxol-5-yl)-2-(propan-2-ylamino)ethanol
CID 61050392
1-(7-chloro-1,3-benzodioxol-5-yl)propan-1-ol
CID 63895238
(2S)-2-amino-2-(7-chloro-1,3-benzodioxol-5-yl)ethanol
CID 93471728
methyl 2-[(7-chloro-1,3-benzodioxol-5-yl)methylamino]propanoate
CID 60780671
4-chloro-6-propan-2-yl-1,3-benzodioxole
CID 58332059
(1S)-N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-(furan-2-yl)ethanamine
CID 81402685

Frequently Asked Questions

What is the IUPAC name of 2-[(7-chloro-1,3-benzodioxol-5-yl)methyl-methylamino]propan-1-ol?
The IUPAC name of 2-[(7-chloro-1,3-benzodioxol-5-yl)methyl-methylamino]propan-1-ol (CID 113344617) is 2-[(7-chloro-1,3-benzodioxol-5-yl)methyl-methylamino]propan-1-ol.
What is the SMILES notation for 2-[(7-chloro-1,3-benzodioxol-5-yl)methyl-methylamino]propan-1-ol?
The canonical SMILES for 2-[(7-chloro-1,3-benzodioxol-5-yl)methyl-methylamino]propan-1-ol is CC(CO)N(C)Cc1cc(Cl)c2c(c1)OCO2.
What is the InChIKey of 2-[(7-chloro-1,3-benzodioxol-5-yl)methyl-methylamino]propan-1-ol?
The InChIKey is RSIMXFVXPVNEBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO3/c1-8(6-15)14(2)5-9-3-10(13)12-11(4-9)16-7-17-12/h3-4,8,15H,5-7H2,1-2H3.
What are the key properties of 2-[(7-chloro-1,3-benzodioxol-5-yl)methyl-methylamino]propan-1-ol?
2-[(7-chloro-1,3-benzodioxol-5-yl)methyl-methylamino]propan-1-ol has a molecular weight of 257.72 g/mol, XLogP of 1.88, 4 rotatable bonds, 1 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)methyl-methylamino]propan-1-ol is sourced from PubChem (CID 113344617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).