6-[[[(1S)-1-(4-chlorophenyl)ethyl]amino]methyl]-1,3-benzodioxol-5-ol

C16H16ClNO3 — CID 81349985

IUPAC6-[[[(1S)-1-(4-chlorophenyl)ethyl]amino]methyl]-1,3-benzodioxol-5-ol
SMILESC[C@H](NCc1cc2c(cc1O)OCO2)c1ccc(Cl)cc1
InChIInChI=1S/C16H16ClNO3/c1-10(11-2-4-13(17)5-3-11)18-8-12-6-15-16(7-14(12)19)21-9-20-15/h2-7,10,18-19H,8-9H2,1H3/t10-/m0/s1
InChIKeyHZBYASXDJZWBFQ-JTQLQIEISA-N
MW305.76 g/mol
LogP3.63
Rot. Bonds4

About 6-[[[(1S)-1-(4-chlorophenyl)ethyl]amino]methyl]-1,3-benzodioxol-5-ol

6-[[[(1S)-1-(4-chlorophenyl)ethyl]amino]methyl]-1,3-benzodioxol-5-ol (PubChem CID 81349985) has the molecular formula C16H16ClNO3 and a molecular weight of 305.76 g/mol. Its IUPAC name is 6-[[[(1S)-1-(4-chlorophenyl)ethyl]amino]methyl]-1,3-benzodioxol-5-ol.

Molecular Properties

Compound Name6-[[[(1S)-1-(4-chlorophenyl)ethyl]amino]methyl]-1,3-benzodioxol-5-ol
PubChem CID81349985
Molecular FormulaC16H16ClNO3
Molecular Weight305.76 g/mol
Exact Mass305.08
IUPAC Name6-[[[(1S)-1-(4-chlorophenyl)ethyl]amino]methyl]-1,3-benzodioxol-5-ol
SMILESC[C@H](NCc1cc2c(cc1O)OCO2)c1ccc(Cl)cc1
InChIInChI=1S/C16H16ClNO3/c1-10(11-2-4-13(17)5-3-11)18-8-12-6-15-16(7-14(12)19)21-9-20-15/h2-7,10,18-19H,8-9H2,1H3/t10-/m0/s1
InChIKeyHZBYASXDJZWBFQ-JTQLQIEISA-N
XLogP3.63
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.76
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

6-[[[(1S)-1-(3-chlorophenyl)ethyl]amino]methyl]-1,3-benzodioxol-5-ol
CID 81363015
6-[[[(1R)-1-(3-methylphenyl)ethyl]amino]methyl]-1,3-benzodioxol-5-ol
CID 81369234
6-[[1-(1H-pyrazol-4-yl)ethylamino]methyl]-1,3-benzodioxol-5-ol
CID 103855082
2-[[[(1R)-1-(4-chlorophenyl)ethyl]amino]methyl]phenol
CID 28645228
4-[[1-(4-chlorophenyl)ethylamino]methyl]benzene-1,2,3-triol
CID 103953063
2-[[[(1R)-1-(4-bromophenyl)ethyl]amino]methyl]-4-chlorophenol
CID 78921856
1-(1,3-benzodioxol-5-yl)-N-[(2,5-difluorophenyl)methyl]ethanamine
CID 43689420
6-[(3-ethylpentan-2-ylamino)methyl]-1,3-benzodioxol-5-ol
CID 63842251
6-[(3-methylpentan-2-ylamino)methyl]-1,3-benzodioxol-5-ol
CID 55013118
(1S)-N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1-(4-methylphenyl)ethanamine
CID 81347851
4-[1-(1,3-benzodioxol-5-ylmethylamino)ethyl]phenol
CID 43202737
(1R)-N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1-phenylethanamine
CID 26682357

Frequently Asked Questions

What is the IUPAC name of 6-[[[(1S)-1-(4-chlorophenyl)ethyl]amino]methyl]-1,3-benzodioxol-5-ol?
The IUPAC name of 6-[[[(1S)-1-(4-chlorophenyl)ethyl]amino]methyl]-1,3-benzodioxol-5-ol (CID 81349985) is 6-[[[(1S)-1-(4-chlorophenyl)ethyl]amino]methyl]-1,3-benzodioxol-5-ol.
What is the SMILES notation for 6-[[[(1S)-1-(4-chlorophenyl)ethyl]amino]methyl]-1,3-benzodioxol-5-ol?
The canonical SMILES for 6-[[[(1S)-1-(4-chlorophenyl)ethyl]amino]methyl]-1,3-benzodioxol-5-ol is C[C@H](NCc1cc2c(cc1O)OCO2)c1ccc(Cl)cc1.
What is the InChIKey of 6-[[[(1S)-1-(4-chlorophenyl)ethyl]amino]methyl]-1,3-benzodioxol-5-ol?
The InChIKey is HZBYASXDJZWBFQ-JTQLQIEISA-N. The full InChI is InChI=1S/C16H16ClNO3/c1-10(11-2-4-13(17)5-3-11)18-8-12-6-15-16(7-14(12)19)21-9-20-15/h2-7,10,18-19H,8-9H2,1H3/t10-/m0/s1.
What are the key properties of 6-[[[(1S)-1-(4-chlorophenyl)ethyl]amino]methyl]-1,3-benzodioxol-5-ol?
6-[[[(1S)-1-(4-chlorophenyl)ethyl]amino]methyl]-1,3-benzodioxol-5-ol has a molecular weight of 305.76 g/mol, XLogP of 3.63, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[[(1S)-1-(4-chlorophenyl)ethyl]amino]methyl]-1,3-benzodioxol-5-ol is sourced from PubChem (CID 81349985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).