1-amino-3-[2-(5-bromo-2-methylphenyl)ethylamino]propan-2-ol

C12H19BrN2O — CID 115121662

IUPAC1-amino-3-[2-(5-bromo-2-methylphenyl)ethylamino]propan-2-ol
SMILESCc1ccc(Br)cc1CCNCC(O)CN
InChIInChI=1S/C12H19BrN2O/c1-9-2-3-11(13)6-10(9)4-5-15-8-12(16)7-14/h2-3,6,12,15-16H,4-5,7-8,14H2,1H3
InChIKeyYOBFXYJTRJYFFW-UHFFFAOYSA-N
MW287.20 g/mol
LogP1.21
Rot. Bonds6

About 1-amino-3-[2-(5-bromo-2-methylphenyl)ethylamino]propan-2-ol

1-amino-3-[2-(5-bromo-2-methylphenyl)ethylamino]propan-2-ol (PubChem CID 115121662) has the molecular formula C12H19BrN2O and a molecular weight of 287.20 g/mol. Its IUPAC name is 1-amino-3-[2-(5-bromo-2-methylphenyl)ethylamino]propan-2-ol.

Molecular Properties

Compound Name1-amino-3-[2-(5-bromo-2-methylphenyl)ethylamino]propan-2-ol
PubChem CID115121662
Molecular FormulaC12H19BrN2O
Molecular Weight287.20 g/mol
Exact Mass286.07
IUPAC Name1-amino-3-[2-(5-bromo-2-methylphenyl)ethylamino]propan-2-ol
SMILESCc1ccc(Br)cc1CCNCC(O)CN
InChIInChI=1S/C12H19BrN2O/c1-9-2-3-11(13)6-10(9)4-5-15-8-12(16)7-14/h2-3,6,12,15-16H,4-5,7-8,14H2,1H3
InChIKeyYOBFXYJTRJYFFW-UHFFFAOYSA-N
XLogP1.21
TPSA58.28 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.20
LogP ≤ 51.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(5-bromo-2-methylphenyl)ethylamino]propane-1,2-diol
CID 115122353
N'-[2-(5-bromo-2-methylphenyl)ethyl]-2-methylpropane-1,3-diamine
CID 115198789
1-amino-3-[2-(5-bromo-2-methoxyphenyl)ethylamino]propan-2-ol
CID 115121601
1-amino-3-[2-(3-methylthiophen-2-yl)ethylamino]propan-2-ol
CID 115121696
4-amino-N-[2-(5-bromo-2-methylphenyl)ethyl]-3-methylbutanamide
CID 115156460
N-[2-(5-bromo-2-methylphenyl)ethyl]propan-2-amine
CID 82648119
N'-[2-(5-bromo-2-methylphenyl)ethyl]-N-methylbutane-1,4-diamine
CID 115202149
5-[(5-bromo-2-methylphenyl)methylamino]-4-hydroxypentanoic acid
CID 115122702
N-[[3-(aminomethyl)oxetan-3-yl]methyl]-2-(5-bromo-2-methylphenyl)ethanamine
CID 115249579
1-amino-N-[2-(5-bromo-2-methylphenyl)ethyl]cyclopropane-1-carboxamide
CID 115189978
1-amino-3-[2-(6-methylnaphthalen-2-yl)ethylamino]propan-2-ol
CID 115121687
2-amino-3-[2-(5-bromo-2-methylphenyl)ethylamino]-3-oxopropanoic acid
CID 115179465

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-[2-(5-bromo-2-methylphenyl)ethylamino]propan-2-ol?
The IUPAC name of 1-amino-3-[2-(5-bromo-2-methylphenyl)ethylamino]propan-2-ol (CID 115121662) is 1-amino-3-[2-(5-bromo-2-methylphenyl)ethylamino]propan-2-ol.
What is the SMILES notation for 1-amino-3-[2-(5-bromo-2-methylphenyl)ethylamino]propan-2-ol?
The canonical SMILES for 1-amino-3-[2-(5-bromo-2-methylphenyl)ethylamino]propan-2-ol is Cc1ccc(Br)cc1CCNCC(O)CN.
What is the InChIKey of 1-amino-3-[2-(5-bromo-2-methylphenyl)ethylamino]propan-2-ol?
The InChIKey is YOBFXYJTRJYFFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrN2O/c1-9-2-3-11(13)6-10(9)4-5-15-8-12(16)7-14/h2-3,6,12,15-16H,4-5,7-8,14H2,1H3.
What are the key properties of 1-amino-3-[2-(5-bromo-2-methylphenyl)ethylamino]propan-2-ol?
1-amino-3-[2-(5-bromo-2-methylphenyl)ethylamino]propan-2-ol has a molecular weight of 287.20 g/mol, XLogP of 1.21, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-[2-(5-bromo-2-methylphenyl)ethylamino]propan-2-ol is sourced from PubChem (CID 115121662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).