[2-bromo-6-(4-methylpentoxy)phenyl]methanamine

C13H20BrNO — CID 114879902

IUPAC[2-bromo-6-(4-methylpentoxy)phenyl]methanamine
SMILESCC(C)CCCOc1cccc(Br)c1CN
InChIInChI=1S/C13H20BrNO/c1-10(2)5-4-8-16-13-7-3-6-12(14)11(13)9-15/h3,6-7,10H,4-5,8-9,15H2,1-2H3
InChIKeySNMKPVXPEBPCEW-UHFFFAOYSA-N
MW286.21 g/mol
LogP3.72
Rot. Bonds6

About [2-bromo-6-(4-methylpentoxy)phenyl]methanamine

[2-bromo-6-(4-methylpentoxy)phenyl]methanamine (PubChem CID 114879902) has the molecular formula C13H20BrNO and a molecular weight of 286.21 g/mol. Its IUPAC name is [2-bromo-6-(4-methylpentoxy)phenyl]methanamine.

Molecular Properties

Compound Name[2-bromo-6-(4-methylpentoxy)phenyl]methanamine
PubChem CID114879902
Molecular FormulaC13H20BrNO
Molecular Weight286.21 g/mol
Exact Mass285.07
IUPAC Name[2-bromo-6-(4-methylpentoxy)phenyl]methanamine
SMILESCC(C)CCCOc1cccc(Br)c1CN
InChIInChI=1S/C13H20BrNO/c1-10(2)5-4-8-16-13-7-3-6-12(14)11(13)9-15/h3,6-7,10H,4-5,8-9,15H2,1-2H3
InChIKeySNMKPVXPEBPCEW-UHFFFAOYSA-N
XLogP3.72
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.21
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[2-ethylsulfanyl-6-(4-methylpentoxy)phenyl]methanamine
CID 113385381
[2-bromo-6-[3-(2-methoxyethoxy)propoxy]phenyl]methanamine
CID 103400825
[2-bromo-6-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]methanamine
CID 114880008
[2-bromo-6-[2-(3-methoxypropoxy)ethoxy]phenyl]methanamine
CID 103176691
2-bromo-6-(4-methylpentoxy)benzonitrile
CID 114881587
(2-bromo-6-pentan-2-yloxyphenyl)methanamine
CID 102980133
1,2-dimethyl-3-(4-methylpentoxy)benzene
CID 103432295
1-(4-methylpentoxy)naphthalene
CID 83168126
[2-bromo-6-[2-(1-methylpyrrolidin-2-yl)ethoxy]phenyl]methanamine
CID 114879953
2-[3-bromo-4-(4-methylpentoxy)phenyl]ethanamine
CID 83162261
1-chloro-2-(4-methylpentoxy)benzene
CID 59060951
2-[2-(4-methylpentoxy)phenyl]acetic acid
CID 83153029

Frequently Asked Questions

What is the IUPAC name of [2-bromo-6-(4-methylpentoxy)phenyl]methanamine?
The IUPAC name of [2-bromo-6-(4-methylpentoxy)phenyl]methanamine (CID 114879902) is [2-bromo-6-(4-methylpentoxy)phenyl]methanamine.
What is the SMILES notation for [2-bromo-6-(4-methylpentoxy)phenyl]methanamine?
The canonical SMILES for [2-bromo-6-(4-methylpentoxy)phenyl]methanamine is CC(C)CCCOc1cccc(Br)c1CN.
What is the InChIKey of [2-bromo-6-(4-methylpentoxy)phenyl]methanamine?
The InChIKey is SNMKPVXPEBPCEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrNO/c1-10(2)5-4-8-16-13-7-3-6-12(14)11(13)9-15/h3,6-7,10H,4-5,8-9,15H2,1-2H3.
What are the key properties of [2-bromo-6-(4-methylpentoxy)phenyl]methanamine?
[2-bromo-6-(4-methylpentoxy)phenyl]methanamine has a molecular weight of 286.21 g/mol, XLogP of 3.72, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-bromo-6-(4-methylpentoxy)phenyl]methanamine is sourced from PubChem (CID 114879902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).