1-[(2-amino-6-bromophenyl)methyl-methylamino]-3-methoxypropan-2-ol

C12H19BrN2O2 — CID 54994947

IUPAC1-[(2-amino-6-bromophenyl)methyl-methylamino]-3-methoxypropan-2-ol
SMILESCOCC(O)CN(C)Cc1c(N)cccc1Br
InChIInChI=1S/C12H19BrN2O2/c1-15(6-9(16)8-17-2)7-10-11(13)4-3-5-12(10)14/h3-5,9,16H,6-8,14H2,1-2H3
InChIKeyNEOOTFACGHXNHI-UHFFFAOYSA-N
MW303.20 g/mol
LogP1.47
Rot. Bonds6

About 1-[(2-amino-6-bromophenyl)methyl-methylamino]-3-methoxypropan-2-ol

1-[(2-amino-6-bromophenyl)methyl-methylamino]-3-methoxypropan-2-ol (PubChem CID 54994947) has the molecular formula C12H19BrN2O2 and a molecular weight of 303.20 g/mol. Its IUPAC name is 1-[(2-amino-6-bromophenyl)methyl-methylamino]-3-methoxypropan-2-ol.

Molecular Properties

Compound Name1-[(2-amino-6-bromophenyl)methyl-methylamino]-3-methoxypropan-2-ol
PubChem CID54994947
Molecular FormulaC12H19BrN2O2
Molecular Weight303.20 g/mol
Exact Mass302.06
IUPAC Name1-[(2-amino-6-bromophenyl)methyl-methylamino]-3-methoxypropan-2-ol
SMILESCOCC(O)CN(C)Cc1c(N)cccc1Br
InChIInChI=1S/C12H19BrN2O2/c1-15(6-9(16)8-17-2)7-10-11(13)4-3-5-12(10)14/h3-5,9,16H,6-8,14H2,1-2H3
InChIKeyNEOOTFACGHXNHI-UHFFFAOYSA-N
XLogP1.47
TPSA58.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.20
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-bromo-2-[[methyl(2-propan-2-yloxyethyl)amino]methyl]aniline
CID 81059371
3-bromo-2-[[2-methoxyethyl(1-methoxypropan-2-yl)amino]methyl]aniline
CID 55000472
3-bromo-2-[[methyl(propan-2-yl)amino]methyl]aniline
CID 43349648
1-methoxy-3-[methyl-[(3-methylphenyl)methyl]amino]propan-2-ol
CID 62015545
3-bromo-2-(methoxymethyl)aniline
CID 43349731
3-bromo-2-[[furan-2-ylmethyl(methyl)amino]methyl]aniline
CID 43526581
3-bromo-2-[[methyl-[(4-methylphenyl)methyl]amino]methyl]aniline
CID 43349678
3-bromo-2-[[butan-2-yl(methyl)amino]methyl]aniline
CID 43272505
1-[(2-amino-3-nitrophenyl)methyl-methylamino]-3-methoxypropan-2-ol
CID 107351197
2-[(2-amino-6-bromophenyl)methyl-methylamino]-1-pyrrolidin-1-ylethanone
CID 61438813
1-[(5-bromo-2-fluorophenyl)methyl-methylamino]-3-methoxypropan-2-ol
CID 62014573
3-bromo-4-[[(2-hydroxy-3-methoxypropyl)-methylamino]methyl]benzohydrazide
CID 102774672

Frequently Asked Questions

What is the IUPAC name of 1-[(2-amino-6-bromophenyl)methyl-methylamino]-3-methoxypropan-2-ol?
The IUPAC name of 1-[(2-amino-6-bromophenyl)methyl-methylamino]-3-methoxypropan-2-ol (CID 54994947) is 1-[(2-amino-6-bromophenyl)methyl-methylamino]-3-methoxypropan-2-ol.
What is the SMILES notation for 1-[(2-amino-6-bromophenyl)methyl-methylamino]-3-methoxypropan-2-ol?
The canonical SMILES for 1-[(2-amino-6-bromophenyl)methyl-methylamino]-3-methoxypropan-2-ol is COCC(O)CN(C)Cc1c(N)cccc1Br.
What is the InChIKey of 1-[(2-amino-6-bromophenyl)methyl-methylamino]-3-methoxypropan-2-ol?
The InChIKey is NEOOTFACGHXNHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrN2O2/c1-15(6-9(16)8-17-2)7-10-11(13)4-3-5-12(10)14/h3-5,9,16H,6-8,14H2,1-2H3.
What are the key properties of 1-[(2-amino-6-bromophenyl)methyl-methylamino]-3-methoxypropan-2-ol?
1-[(2-amino-6-bromophenyl)methyl-methylamino]-3-methoxypropan-2-ol has a molecular weight of 303.20 g/mol, XLogP of 1.47, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-amino-6-bromophenyl)methyl-methylamino]-3-methoxypropan-2-ol is sourced from PubChem (CID 54994947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).