2-N-[(4-bromo-2-methoxyphenyl)methyl]-3-methylbutane-1,2-diamine

C13H21BrN2O — CID 106345370

IUPAC2-N-[(4-bromo-2-methoxyphenyl)methyl]-3-methylbutane-1,2-diamine
SMILESCOc1cc(Br)ccc1CNC(CN)C(C)C
InChIInChI=1S/C13H21BrN2O/c1-9(2)12(7-15)16-8-10-4-5-11(14)6-13(10)17-3/h4-6,9,12,16H,7-8,15H2,1-3H3
InChIKeyHPQXFQRXLQTSSK-UHFFFAOYSA-N
MW301.23 g/mol
LogP2.53
Rot. Bonds6

About 2-N-[(4-bromo-2-methoxyphenyl)methyl]-3-methylbutane-1,2-diamine

2-N-[(4-bromo-2-methoxyphenyl)methyl]-3-methylbutane-1,2-diamine (PubChem CID 106345370) has the molecular formula C13H21BrN2O and a molecular weight of 301.23 g/mol. Its IUPAC name is 2-N-[(4-bromo-2-methoxyphenyl)methyl]-3-methylbutane-1,2-diamine.

Molecular Properties

Compound Name2-N-[(4-bromo-2-methoxyphenyl)methyl]-3-methylbutane-1,2-diamine
PubChem CID106345370
Molecular FormulaC13H21BrN2O
Molecular Weight301.23 g/mol
Exact Mass300.08
IUPAC Name2-N-[(4-bromo-2-methoxyphenyl)methyl]-3-methylbutane-1,2-diamine
SMILESCOc1cc(Br)ccc1CNC(CN)C(C)C
InChIInChI=1S/C13H21BrN2O/c1-9(2)12(7-15)16-8-10-4-5-11(14)6-13(10)17-3/h4-6,9,12,16H,7-8,15H2,1-3H3
InChIKeyHPQXFQRXLQTSSK-UHFFFAOYSA-N
XLogP2.53
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.23
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[4-bromo-2-(2-methoxyphenoxy)phenyl]methyl]propan-2-amine
CID 43283291
2-N-[(2-bromophenyl)methyl]-3-methylbutane-1,2-diamine
CID 106345179
N-[(4-bromo-2-fluorophenyl)methyl]-1-methoxy-3-methylbutan-2-amine
CID 65049646
N-[(2-methoxy-4-methylphenyl)methyl]-3-methylbutan-2-amine
CID 115728145
2-N-[2-(2-methoxyphenyl)ethyl]-3-methylbutane-1,2-diamine
CID 106345493
2-[(5-bromo-2-methoxyphenyl)methylamino]propan-1-ol
CID 43499460
N-[(5-bromo-2-methoxyphenyl)methyl]-4-methylpentan-2-amine
CID 43371768
N'-[(5-bromo-2-methoxyphenyl)methyl]-2-methylbutane-1,4-diamine
CID 115203177
3-(4-bromo-2-methoxyphenyl)-2-methylpropanal
CID 91884164
N'-[(4-bromo-2-methoxyphenyl)methyl]-N-propylpropane-1,3-diamine
CID 113410224
N-[(5-bromo-2-methoxyphenyl)methyl]-5-methylhexan-2-amine
CID 43087547
4-(5-bromo-2-methoxyphenyl)-3-fluoro-2-propan-2-ylbutan-1-amine
CID 107443576

Frequently Asked Questions

What is the IUPAC name of 2-N-[(4-bromo-2-methoxyphenyl)methyl]-3-methylbutane-1,2-diamine?
The IUPAC name of 2-N-[(4-bromo-2-methoxyphenyl)methyl]-3-methylbutane-1,2-diamine (CID 106345370) is 2-N-[(4-bromo-2-methoxyphenyl)methyl]-3-methylbutane-1,2-diamine.
What is the SMILES notation for 2-N-[(4-bromo-2-methoxyphenyl)methyl]-3-methylbutane-1,2-diamine?
The canonical SMILES for 2-N-[(4-bromo-2-methoxyphenyl)methyl]-3-methylbutane-1,2-diamine is COc1cc(Br)ccc1CNC(CN)C(C)C.
What is the InChIKey of 2-N-[(4-bromo-2-methoxyphenyl)methyl]-3-methylbutane-1,2-diamine?
The InChIKey is HPQXFQRXLQTSSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrN2O/c1-9(2)12(7-15)16-8-10-4-5-11(14)6-13(10)17-3/h4-6,9,12,16H,7-8,15H2,1-3H3.
What are the key properties of 2-N-[(4-bromo-2-methoxyphenyl)methyl]-3-methylbutane-1,2-diamine?
2-N-[(4-bromo-2-methoxyphenyl)methyl]-3-methylbutane-1,2-diamine has a molecular weight of 301.23 g/mol, XLogP of 2.53, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(4-bromo-2-methoxyphenyl)methyl]-3-methylbutane-1,2-diamine is sourced from PubChem (CID 106345370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).