N'-[(5-bromo-2-methoxy-3,4,6-trimethylphenyl)methyl]ethane-1,2-diamine

C13H21BrN2O — CID 115195356

IUPACN'-[(5-bromo-2-methoxy-3,4,6-trimethylphenyl)methyl]ethane-1,2-diamine
SMILESCOc1c(C)c(C)c(Br)c(C)c1CNCCN
InChIInChI=1S/C13H21BrN2O/c1-8-9(2)13(17-4)11(7-16-6-5-15)10(3)12(8)14/h16H,5-7,15H2,1-4H3
InChIKeyCRCNHOQGSSFHCL-UHFFFAOYSA-N
MW301.23 g/mol
LogP2.43
Rot. Bonds5

About N'-[(5-bromo-2-methoxy-3,4,6-trimethylphenyl)methyl]ethane-1,2-diamine

N'-[(5-bromo-2-methoxy-3,4,6-trimethylphenyl)methyl]ethane-1,2-diamine (PubChem CID 115195356) has the molecular formula C13H21BrN2O and a molecular weight of 301.23 g/mol. Its IUPAC name is N'-[(5-bromo-2-methoxy-3,4,6-trimethylphenyl)methyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN'-[(5-bromo-2-methoxy-3,4,6-trimethylphenyl)methyl]ethane-1,2-diamine
PubChem CID115195356
Molecular FormulaC13H21BrN2O
Molecular Weight301.23 g/mol
Exact Mass300.08
IUPAC NameN'-[(5-bromo-2-methoxy-3,4,6-trimethylphenyl)methyl]ethane-1,2-diamine
SMILESCOc1c(C)c(C)c(Br)c(C)c1CNCCN
InChIInChI=1S/C13H21BrN2O/c1-8-9(2)13(17-4)11(7-16-6-5-15)10(3)12(8)14/h16H,5-7,15H2,1-4H3
InChIKeyCRCNHOQGSSFHCL-UHFFFAOYSA-N
XLogP2.43
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.23
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(5-bromo-2-methoxy-3,4,6-trimethylphenyl)methylamino]ethanol
CID 115216219
1-N-[(5-bromo-2-methoxy-3,4,6-trimethylphenyl)methyl]-2-methylpropane-1,2-diamine
CID 115135975
4-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)butan-1-amine
CID 116924825
4-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)-3,3-dimethylbutan-1-amine
CID 116925185
2-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)-N-(chloromethyl)ethanamine
CID 115263438
1-bromo-4-methoxy-3-(methoxymethyl)-2,5,6-trimethylbenzene
CID 116932278
N'-[(2-methoxy-3,4,6-trimethylphenyl)methyl]butane-1,4-diamine
CID 115201256
1-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)-N-(hydrazinylmethyl)-N-methylmethanamine
CID 115261045
2-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)-N',N'-dimethylacetohydrazide
CID 116847529
3-[(5-bromo-2-methoxy-3,4,6-trimethylphenyl)methyl]cyclobutan-1-amine
CID 116926550
2-amino-3-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)propan-1-ol
CID 116859290
2-[2-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)ethylamino]propanenitrile
CID 115130465

Frequently Asked Questions

What is the IUPAC name of N'-[(5-bromo-2-methoxy-3,4,6-trimethylphenyl)methyl]ethane-1,2-diamine?
The IUPAC name of N'-[(5-bromo-2-methoxy-3,4,6-trimethylphenyl)methyl]ethane-1,2-diamine (CID 115195356) is N'-[(5-bromo-2-methoxy-3,4,6-trimethylphenyl)methyl]ethane-1,2-diamine.
What is the SMILES notation for N'-[(5-bromo-2-methoxy-3,4,6-trimethylphenyl)methyl]ethane-1,2-diamine?
The canonical SMILES for N'-[(5-bromo-2-methoxy-3,4,6-trimethylphenyl)methyl]ethane-1,2-diamine is COc1c(C)c(C)c(Br)c(C)c1CNCCN.
What is the InChIKey of N'-[(5-bromo-2-methoxy-3,4,6-trimethylphenyl)methyl]ethane-1,2-diamine?
The InChIKey is CRCNHOQGSSFHCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrN2O/c1-8-9(2)13(17-4)11(7-16-6-5-15)10(3)12(8)14/h16H,5-7,15H2,1-4H3.
What are the key properties of N'-[(5-bromo-2-methoxy-3,4,6-trimethylphenyl)methyl]ethane-1,2-diamine?
N'-[(5-bromo-2-methoxy-3,4,6-trimethylphenyl)methyl]ethane-1,2-diamine has a molecular weight of 301.23 g/mol, XLogP of 2.43, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(5-bromo-2-methoxy-3,4,6-trimethylphenyl)methyl]ethane-1,2-diamine is sourced from PubChem (CID 115195356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).