1-(5-bromo-3-methyl-2-prop-2-ynoxyphenyl)-N-methylmethanamine

C12H14BrNO — CID 112620121

IUPAC1-(5-bromo-3-methyl-2-prop-2-ynoxyphenyl)-N-methylmethanamine
SMILESC#CCOc1c(C)cc(Br)cc1CNC
InChIInChI=1S/C12H14BrNO/c1-4-5-15-12-9(2)6-11(13)7-10(12)8-14-3/h1,6-7,14H,5,8H2,2-3H3
InChIKeyBTOPOQHQUXPLSC-UHFFFAOYSA-N
MW268.15 g/mol
LogP2.49
Rot. Bonds4

About 1-(5-bromo-3-methyl-2-prop-2-ynoxyphenyl)-N-methylmethanamine

1-(5-bromo-3-methyl-2-prop-2-ynoxyphenyl)-N-methylmethanamine (PubChem CID 112620121) has the molecular formula C12H14BrNO and a molecular weight of 268.15 g/mol. Its IUPAC name is 1-(5-bromo-3-methyl-2-prop-2-ynoxyphenyl)-N-methylmethanamine.

Molecular Properties

Compound Name1-(5-bromo-3-methyl-2-prop-2-ynoxyphenyl)-N-methylmethanamine
PubChem CID112620121
Molecular FormulaC12H14BrNO
Molecular Weight268.15 g/mol
Exact Mass267.03
IUPAC Name1-(5-bromo-3-methyl-2-prop-2-ynoxyphenyl)-N-methylmethanamine
SMILESC#CCOc1c(C)cc(Br)cc1CNC
InChIInChI=1S/C12H14BrNO/c1-4-5-15-12-9(2)6-11(13)7-10(12)8-14-3/h1,6-7,14H,5,8H2,2-3H3
InChIKeyBTOPOQHQUXPLSC-UHFFFAOYSA-N
XLogP2.49
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.15
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(5-bromo-3-methyl-2-prop-2-ynoxyphenyl)methyl]propan-2-amine
CID 112620365
N-[(5-bromo-3-methyl-2-prop-2-ynoxyphenyl)methyl]propan-1-amine
CID 112620303
4-[4-bromo-2-methyl-6-(methylaminomethyl)phenoxy]butanenitrile
CID 112620093
1-[5-bromo-2-(4-methoxybutoxy)-3-methylphenyl]-N-methylmethanamine
CID 104647188
5-[4-bromo-2-methyl-6-(methylaminomethyl)phenoxy]pentanenitrile
CID 112620091
5-bromo-3-methyl-2-prop-2-ynoxybenzonitrile
CID 100584969
1-(5-bromo-3-methyl-2-octoxyphenyl)-N-methylmethanamine
CID 115960948
1-[5-bromo-2-[(4-bromophenyl)methoxy]-3-methylphenyl]-N-methylmethanamine
CID 115960973
1-[5-bromo-3-methyl-2-(3-methylbut-3-enoxy)phenyl]-N-methylmethanamine
CID 114471749
1-(5-bromo-3-methyl-2-pent-4-enoxyphenyl)-N-methylmethanamine
CID 112619968
2-[4-bromo-2-methyl-6-(methylaminomethyl)phenoxy]-N,N-dimethylacetamide
CID 112620028
1-[5-bromo-2-[3-(2-methoxyethoxy)propoxy]-3-methylphenyl]-N-methylmethanamine
CID 103409144

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-3-methyl-2-prop-2-ynoxyphenyl)-N-methylmethanamine?
The IUPAC name of 1-(5-bromo-3-methyl-2-prop-2-ynoxyphenyl)-N-methylmethanamine (CID 112620121) is 1-(5-bromo-3-methyl-2-prop-2-ynoxyphenyl)-N-methylmethanamine.
What is the SMILES notation for 1-(5-bromo-3-methyl-2-prop-2-ynoxyphenyl)-N-methylmethanamine?
The canonical SMILES for 1-(5-bromo-3-methyl-2-prop-2-ynoxyphenyl)-N-methylmethanamine is C#CCOc1c(C)cc(Br)cc1CNC.
What is the InChIKey of 1-(5-bromo-3-methyl-2-prop-2-ynoxyphenyl)-N-methylmethanamine?
The InChIKey is BTOPOQHQUXPLSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO/c1-4-5-15-12-9(2)6-11(13)7-10(12)8-14-3/h1,6-7,14H,5,8H2,2-3H3.
What are the key properties of 1-(5-bromo-3-methyl-2-prop-2-ynoxyphenyl)-N-methylmethanamine?
1-(5-bromo-3-methyl-2-prop-2-ynoxyphenyl)-N-methylmethanamine has a molecular weight of 268.15 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-3-methyl-2-prop-2-ynoxyphenyl)-N-methylmethanamine is sourced from PubChem (CID 112620121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).