1-N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-2-N,2-N,2-trimethylpropane-1,2-diamine

C16H23BrN2O — CID 60659044

IUPAC1-N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-2-N,2-N,2-trimethylpropane-1,2-diamine
SMILESC#CCOc1ccc(Br)cc1CNCC(C)(C)N(C)C
InChIInChI=1S/C16H23BrN2O/c1-6-9-20-15-8-7-14(17)10-13(15)11-18-12-16(2,3)19(4)5/h1,7-8,10,18H,9,11-12H2,2-5H3
InChIKeyLPZWMLXCRQZYAF-UHFFFAOYSA-N
MW339.28 g/mol
LogP2.89
Rot. Bonds7

About 1-N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-2-N,2-N,2-trimethylpropane-1,2-diamine

1-N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-2-N,2-N,2-trimethylpropane-1,2-diamine (PubChem CID 60659044) has the molecular formula C16H23BrN2O and a molecular weight of 339.28 g/mol. Its IUPAC name is 1-N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-2-N,2-N,2-trimethylpropane-1,2-diamine.

Molecular Properties

Compound Name1-N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-2-N,2-N,2-trimethylpropane-1,2-diamine
PubChem CID60659044
Molecular FormulaC16H23BrN2O
Molecular Weight339.28 g/mol
Exact Mass338.10
IUPAC Name1-N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-2-N,2-N,2-trimethylpropane-1,2-diamine
SMILESC#CCOc1ccc(Br)cc1CNCC(C)(C)N(C)C
InChIInChI=1S/C16H23BrN2O/c1-6-9-20-15-8-7-14(17)10-13(15)11-18-12-16(2,3)19(4)5/h1,7-8,10,18H,9,11-12H2,2-5H3
InChIKeyLPZWMLXCRQZYAF-UHFFFAOYSA-N
XLogP2.89
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.28
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]-2-methylpropan-2-ol
CID 63934354
1-[[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]methyl]-N,N-dimethylcyclobutan-1-amine
CID 105414636
N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-4-methylpentan-1-amine
CID 63452338
2-bromo-N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]prop-2-en-1-amine
CID 113232314
2-[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]-N,N-diethylacetamide
CID 115593652
methyl 2-[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]-2-methylpropanoate
CID 60782027
N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-4-methylsulfanylbutan-1-amine
CID 115639384
6-[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]hexan-1-ol
CID 103924218
1-(5-bromo-2-prop-2-ynoxyphenyl)-N-[(5-methyl-1,3-thiazol-2-yl)methyl]methanamine
CID 103700599
N'-benzyl-N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-N'-methylpropane-1,3-diamine
CID 122176993
N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-2,5-dimethylaniline
CID 60781442
(2S)-2-[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]butan-1-ol
CID 104980972

Frequently Asked Questions

What is the IUPAC name of 1-N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-2-N,2-N,2-trimethylpropane-1,2-diamine?
The IUPAC name of 1-N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-2-N,2-N,2-trimethylpropane-1,2-diamine (CID 60659044) is 1-N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-2-N,2-N,2-trimethylpropane-1,2-diamine.
What is the SMILES notation for 1-N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-2-N,2-N,2-trimethylpropane-1,2-diamine?
The canonical SMILES for 1-N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-2-N,2-N,2-trimethylpropane-1,2-diamine is C#CCOc1ccc(Br)cc1CNCC(C)(C)N(C)C.
What is the InChIKey of 1-N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-2-N,2-N,2-trimethylpropane-1,2-diamine?
The InChIKey is LPZWMLXCRQZYAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN2O/c1-6-9-20-15-8-7-14(17)10-13(15)11-18-12-16(2,3)19(4)5/h1,7-8,10,18H,9,11-12H2,2-5H3.
What are the key properties of 1-N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-2-N,2-N,2-trimethylpropane-1,2-diamine?
1-N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-2-N,2-N,2-trimethylpropane-1,2-diamine has a molecular weight of 339.28 g/mol, XLogP of 2.89, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(5-bromo-2-prop-2-ynoxyphenyl)methyl]-2-N,2-N,2-trimethylpropane-1,2-diamine is sourced from PubChem (CID 60659044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).