(1S)-1-(1,3-benzodioxol-5-yl)-N-[(1-methylpyrrol-2-yl)methyl]ethanamine

C15H18N2O2 — CID 129367476

IUPAC(1S)-1-(1,3-benzodioxol-5-yl)-N-[(1-methylpyrrol-2-yl)methyl]ethanamine
SMILESC[C@H](NCc1cccn1C)c1ccc2c(c1)OCO2
InChIInChI=1S/C15H18N2O2/c1-11(16-9-13-4-3-7-17(13)2)12-5-6-14-15(8-12)19-10-18-14/h3-8,11,16H,9-10H2,1-2H3/t11-/m0/s1
InChIKeyGHXHIFZYTUVMRG-NSHDSACASA-N
MW258.32 g/mol
LogP2.60
Rot. Bonds4

About (1S)-1-(1,3-benzodioxol-5-yl)-N-[(1-methylpyrrol-2-yl)methyl]ethanamine

(1S)-1-(1,3-benzodioxol-5-yl)-N-[(1-methylpyrrol-2-yl)methyl]ethanamine (PubChem CID 129367476) has the molecular formula C15H18N2O2 and a molecular weight of 258.32 g/mol. Its IUPAC name is (1S)-1-(1,3-benzodioxol-5-yl)-N-[(1-methylpyrrol-2-yl)methyl]ethanamine.

Molecular Properties

Compound Name(1S)-1-(1,3-benzodioxol-5-yl)-N-[(1-methylpyrrol-2-yl)methyl]ethanamine
PubChem CID129367476
Molecular FormulaC15H18N2O2
Molecular Weight258.32 g/mol
Exact Mass258.14
IUPAC Name(1S)-1-(1,3-benzodioxol-5-yl)-N-[(1-methylpyrrol-2-yl)methyl]ethanamine
SMILESC[C@H](NCc1cccn1C)c1ccc2c(c1)OCO2
InChIInChI=1S/C15H18N2O2/c1-11(16-9-13-4-3-7-17(13)2)12-5-6-14-15(8-12)19-10-18-14/h3-8,11,16H,9-10H2,1-2H3/t11-/m0/s1
InChIKeyGHXHIFZYTUVMRG-NSHDSACASA-N
XLogP2.60
TPSA35.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1R)-1-(1,3-benzodioxol-5-yl)-N-[(1-methylpyrazol-4-yl)methyl]ethanamine
CID 93263726
1-(1,3-benzodioxol-5-yl)-N-[(1-ethylpyrrol-3-yl)methyl]ethanamine
CID 66413948
1-(1,3-benzodioxol-5-yl)-N-[(1-propylpyrrol-3-yl)methyl]ethanamine
CID 66413949
1-(1,3-benzodioxol-5-yl)-N-[(2,6-difluorophenyl)methyl]ethanamine
CID 43689423
1-(4-chlorophenyl)-N-[(1-methylpyrrol-2-yl)methyl]ethanamine
CID 46398470
1-(1,3-benzodioxol-5-yl)-N-[(1-methyltriazol-4-yl)methyl]ethanamine
CID 62755414
1-(3-chlorophenyl)-N-[(1-methylpyrrol-2-yl)methyl]ethanamine
CID 46398344
1-(1,3-benzodioxol-5-yl)-N-[(3-cyclopropylimidazol-4-yl)methyl]ethanamine
CID 66162904
(1R)-1-(3-methoxyphenyl)-N-[(1-methylpyrrol-2-yl)methyl]ethanamine
CID 25264906
N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-phenylprop-2-yn-1-amine
CID 166224102
2-[[1-(1,3-benzodioxol-5-yl)ethylamino]methyl]-6-methylphenol
CID 115904662
2-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]amino]ethanol
CID 29083160

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(1,3-benzodioxol-5-yl)-N-[(1-methylpyrrol-2-yl)methyl]ethanamine?
The IUPAC name of (1S)-1-(1,3-benzodioxol-5-yl)-N-[(1-methylpyrrol-2-yl)methyl]ethanamine (CID 129367476) is (1S)-1-(1,3-benzodioxol-5-yl)-N-[(1-methylpyrrol-2-yl)methyl]ethanamine.
What is the SMILES notation for (1S)-1-(1,3-benzodioxol-5-yl)-N-[(1-methylpyrrol-2-yl)methyl]ethanamine?
The canonical SMILES for (1S)-1-(1,3-benzodioxol-5-yl)-N-[(1-methylpyrrol-2-yl)methyl]ethanamine is C[C@H](NCc1cccn1C)c1ccc2c(c1)OCO2.
What is the InChIKey of (1S)-1-(1,3-benzodioxol-5-yl)-N-[(1-methylpyrrol-2-yl)methyl]ethanamine?
The InChIKey is GHXHIFZYTUVMRG-NSHDSACASA-N. The full InChI is InChI=1S/C15H18N2O2/c1-11(16-9-13-4-3-7-17(13)2)12-5-6-14-15(8-12)19-10-18-14/h3-8,11,16H,9-10H2,1-2H3/t11-/m0/s1.
What are the key properties of (1S)-1-(1,3-benzodioxol-5-yl)-N-[(1-methylpyrrol-2-yl)methyl]ethanamine?
(1S)-1-(1,3-benzodioxol-5-yl)-N-[(1-methylpyrrol-2-yl)methyl]ethanamine has a molecular weight of 258.32 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(1,3-benzodioxol-5-yl)-N-[(1-methylpyrrol-2-yl)methyl]ethanamine is sourced from PubChem (CID 129367476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).