(5-bromo-2-hexoxy-3-methylphenyl)methanamine

C14H22BrNO — CID 112619692

IUPAC(5-bromo-2-hexoxy-3-methylphenyl)methanamine
SMILESCCCCCCOc1c(C)cc(Br)cc1CN
InChIInChI=1S/C14H22BrNO/c1-3-4-5-6-7-17-14-11(2)8-13(15)9-12(14)10-16/h8-9H,3-7,10,16H2,1-2H3
InChIKeyLBAUTZSHQLBENJ-UHFFFAOYSA-N
MW300.24 g/mol
LogP4.18
Rot. Bonds7

About (5-bromo-2-hexoxy-3-methylphenyl)methanamine

(5-bromo-2-hexoxy-3-methylphenyl)methanamine (PubChem CID 112619692) has the molecular formula C14H22BrNO and a molecular weight of 300.24 g/mol. Its IUPAC name is (5-bromo-2-hexoxy-3-methylphenyl)methanamine.

Molecular Properties

Compound Name(5-bromo-2-hexoxy-3-methylphenyl)methanamine
PubChem CID112619692
Molecular FormulaC14H22BrNO
Molecular Weight300.24 g/mol
Exact Mass299.09
IUPAC Name(5-bromo-2-hexoxy-3-methylphenyl)methanamine
SMILESCCCCCCOc1c(C)cc(Br)cc1CN
InChIInChI=1S/C14H22BrNO/c1-3-4-5-6-7-17-14-11(2)8-13(15)9-12(14)10-16/h8-9H,3-7,10,16H2,1-2H3
InChIKeyLBAUTZSHQLBENJ-UHFFFAOYSA-N
XLogP4.18
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.24
LogP ≤ 54.18
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-(5-bromo-2-hexoxy-3-methylphenyl)ethanamine
CID 112621515
5-bromo-1-(chloromethyl)-3-methyl-2-octoxybenzene
CID 112621183
[5-bromo-2-(3-ethoxypropoxy)-3-methylphenyl]methanamine
CID 112619829
5-bromo-1-(chloromethyl)-3-methyl-2-pentoxybenzene
CID 112621234
1-(5-bromo-2-heptoxy-3-methylphenyl)propan-2-amine
CID 115962769
1-(5-bromo-3-methyl-2-octoxyphenyl)-N-methylmethanamine
CID 115960948
[5-bromo-2-(3-ethylsulfanylpropoxy)-3-methylphenyl]methanamine
CID 113473487
[5-bromo-2-(2-ethylsulfonylethoxy)-3-methylphenyl]methanamine
CID 112619878
[5-bromo-3-methyl-2-(3-methylsulfonylpropoxy)phenyl]methanamine
CID 112619833
3-[2-(aminomethyl)-4-bromo-6-methylphenoxy]propanamide
CID 112619816
2-[5-bromo-2-(2-butoxyethoxy)-3-methylphenyl]ethanamine
CID 112621647
5-bromo-2-[4-(4-bromo-2,6-dimethylphenoxy)butoxy]-1,3-dimethylbenzene
CID 58759064

Frequently Asked Questions

What is the IUPAC name of (5-bromo-2-hexoxy-3-methylphenyl)methanamine?
The IUPAC name of (5-bromo-2-hexoxy-3-methylphenyl)methanamine (CID 112619692) is (5-bromo-2-hexoxy-3-methylphenyl)methanamine.
What is the SMILES notation for (5-bromo-2-hexoxy-3-methylphenyl)methanamine?
The canonical SMILES for (5-bromo-2-hexoxy-3-methylphenyl)methanamine is CCCCCCOc1c(C)cc(Br)cc1CN.
What is the InChIKey of (5-bromo-2-hexoxy-3-methylphenyl)methanamine?
The InChIKey is LBAUTZSHQLBENJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrNO/c1-3-4-5-6-7-17-14-11(2)8-13(15)9-12(14)10-16/h8-9H,3-7,10,16H2,1-2H3.
What are the key properties of (5-bromo-2-hexoxy-3-methylphenyl)methanamine?
(5-bromo-2-hexoxy-3-methylphenyl)methanamine has a molecular weight of 300.24 g/mol, XLogP of 4.18, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-2-hexoxy-3-methylphenyl)methanamine is sourced from PubChem (CID 112619692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).