1,3-benzodioxol-5-yl-[4-[(dimethylamino)methyl]phenyl]methanamine

C17H20N2O2 — CID 82106107

IUPAC1,3-benzodioxol-5-yl-[4-[(dimethylamino)methyl]phenyl]methanamine
SMILESCN(C)Cc1ccc(C(N)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C17H20N2O2/c1-19(2)10-12-3-5-13(6-4-12)17(18)14-7-8-15-16(9-14)21-11-20-15/h3-9,17H,10-11,18H2,1-2H3
InChIKeySJDKUGWXFWGXMT-UHFFFAOYSA-N
MW284.36 g/mol
LogP2.53
Rot. Bonds4

About 1,3-benzodioxol-5-yl-[4-[(dimethylamino)methyl]phenyl]methanamine

1,3-benzodioxol-5-yl-[4-[(dimethylamino)methyl]phenyl]methanamine (PubChem CID 82106107) has the molecular formula C17H20N2O2 and a molecular weight of 284.36 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl-[4-[(dimethylamino)methyl]phenyl]methanamine.

Molecular Properties

Compound Name1,3-benzodioxol-5-yl-[4-[(dimethylamino)methyl]phenyl]methanamine
PubChem CID82106107
Molecular FormulaC17H20N2O2
Molecular Weight284.36 g/mol
Exact Mass284.15
IUPAC Name1,3-benzodioxol-5-yl-[4-[(dimethylamino)methyl]phenyl]methanamine
SMILESCN(C)Cc1ccc(C(N)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C17H20N2O2/c1-19(2)10-12-3-5-13(6-4-12)17(18)14-7-8-15-16(9-14)21-11-20-15/h3-9,17H,10-11,18H2,1-2H3
InChIKeySJDKUGWXFWGXMT-UHFFFAOYSA-N
XLogP2.53
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1,3-benzodioxol-5-yl-[4-(2-methoxyethyl)phenyl]methanamine
CID 43198322
(1S)-1-(1,3-benzodioxol-5-yl)ethane-1,2-diamine
CID 55278725
1-(1,3-benzodioxol-5-yl)-3-methylbutan-1-amine
CID 82048703
3-(1,3-benzodioxol-5-yl)-N-benzyl-N-methylbutan-2-amine
CID 171532334
(1S,2R)-2-amino-1-(1,3-benzodioxol-5-yl)propan-1-ol
CID 93258024
N'-(1,3-benzodioxol-5-ylmethyl)-N'-methylmethanediamine
CID 115225852
2,3-dihydro-1,4-benzodioxin-6-yl-(4-methylsulfanylphenyl)methanamine
CID 79215374
(1S)-1-(1,3-benzodioxol-5-yl)pentan-1-amine;hydrochloride
CID 171236418
1,3-benzodioxol-5-yl(dimethylamino)methanol
CID 116909534
(2S)-1-(1,3-benzodioxol-5-yl)butan-2-amine
CID 54579998
1-(1,3-benzodioxol-5-yl)-1-hydrazinyl-N,N-dimethylmethanamine
CID 116914858
1-[1-(1,3-benzodioxol-5-yl)ethylamino]propan-2-ol
CID 43499381

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-yl-[4-[(dimethylamino)methyl]phenyl]methanamine?
The IUPAC name of 1,3-benzodioxol-5-yl-[4-[(dimethylamino)methyl]phenyl]methanamine (CID 82106107) is 1,3-benzodioxol-5-yl-[4-[(dimethylamino)methyl]phenyl]methanamine.
What is the SMILES notation for 1,3-benzodioxol-5-yl-[4-[(dimethylamino)methyl]phenyl]methanamine?
The canonical SMILES for 1,3-benzodioxol-5-yl-[4-[(dimethylamino)methyl]phenyl]methanamine is CN(C)Cc1ccc(C(N)c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of 1,3-benzodioxol-5-yl-[4-[(dimethylamino)methyl]phenyl]methanamine?
The InChIKey is SJDKUGWXFWGXMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2/c1-19(2)10-12-3-5-13(6-4-12)17(18)14-7-8-15-16(9-14)21-11-20-15/h3-9,17H,10-11,18H2,1-2H3.
What are the key properties of 1,3-benzodioxol-5-yl-[4-[(dimethylamino)methyl]phenyl]methanamine?
1,3-benzodioxol-5-yl-[4-[(dimethylamino)methyl]phenyl]methanamine has a molecular weight of 284.36 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-yl-[4-[(dimethylamino)methyl]phenyl]methanamine is sourced from PubChem (CID 82106107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).