N-[(5-bromo-3-methyl-2-prop-2-ynoxyphenyl)methyl]propan-1-amine

C14H18BrNO — CID 112620303

IUPACN-[(5-bromo-3-methyl-2-prop-2-ynoxyphenyl)methyl]propan-1-amine
SMILESC#CCOc1c(C)cc(Br)cc1CNCCC
InChIInChI=1S/C14H18BrNO/c1-4-6-16-10-12-9-13(15)8-11(3)14(12)17-7-5-2/h2,8-9,16H,4,6-7,10H2,1,3H3
InChIKeyKOCLOJHBDDHLJP-UHFFFAOYSA-N
MW296.21 g/mol
LogP3.27
Rot. Bonds6

About N-[(5-bromo-3-methyl-2-prop-2-ynoxyphenyl)methyl]propan-1-amine

N-[(5-bromo-3-methyl-2-prop-2-ynoxyphenyl)methyl]propan-1-amine (PubChem CID 112620303) has the molecular formula C14H18BrNO and a molecular weight of 296.21 g/mol. Its IUPAC name is N-[(5-bromo-3-methyl-2-prop-2-ynoxyphenyl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(5-bromo-3-methyl-2-prop-2-ynoxyphenyl)methyl]propan-1-amine
PubChem CID112620303
Molecular FormulaC14H18BrNO
Molecular Weight296.21 g/mol
Exact Mass295.06
IUPAC NameN-[(5-bromo-3-methyl-2-prop-2-ynoxyphenyl)methyl]propan-1-amine
SMILESC#CCOc1c(C)cc(Br)cc1CNCCC
InChIInChI=1S/C14H18BrNO/c1-4-6-16-10-12-9-13(15)8-11(3)14(12)17-7-5-2/h2,8-9,16H,4,6-7,10H2,1,3H3
InChIKeyKOCLOJHBDDHLJP-UHFFFAOYSA-N
XLogP3.27
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.21
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(5-bromo-3-methyl-2-prop-2-ynoxyphenyl)-N-methylmethanamine
CID 112620121
N-[(5-bromo-3-methyl-2-prop-2-ynoxyphenyl)methyl]propan-2-amine
CID 112620365
2-[4-bromo-2-methyl-6-(propylaminomethyl)phenoxy]acetamide
CID 112620264
ethyl 2-[4-bromo-2-methyl-6-(propylaminomethyl)phenoxy]acetate
CID 115961358
2-[2-[4-bromo-2-methyl-6-(propylaminomethyl)phenoxy]ethoxy]ethanol
CID 115961322
N-[[5-bromo-3-methyl-2-[2-(2-methylpropoxy)ethoxy]phenyl]methyl]propan-1-amine
CID 106450661
N-[(3-bromo-2-prop-2-ynoxyphenyl)methyl]propan-1-amine
CID 61390672
N-[[5-bromo-3-methyl-2-(2-thiophen-2-ylethoxy)phenyl]methyl]propan-1-amine
CID 115961325
N-[(5-bromo-2-fluoro-3-methylphenyl)methyl]propan-1-amine
CID 162422353
N-[[5-bromo-2-(3-methoxypropoxy)-3-methylphenyl]methyl]-2-methoxyethanamine
CID 115961748
N-[(5-methyl-2-prop-2-ynoxyphenyl)methyl]propan-1-amine
CID 63323347
1-[4-bromo-2-(ethylaminomethyl)-6-methylphenoxy]-2-methylbutan-2-ol
CID 114492362

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-3-methyl-2-prop-2-ynoxyphenyl)methyl]propan-1-amine?
The IUPAC name of N-[(5-bromo-3-methyl-2-prop-2-ynoxyphenyl)methyl]propan-1-amine (CID 112620303) is N-[(5-bromo-3-methyl-2-prop-2-ynoxyphenyl)methyl]propan-1-amine.
What is the SMILES notation for N-[(5-bromo-3-methyl-2-prop-2-ynoxyphenyl)methyl]propan-1-amine?
The canonical SMILES for N-[(5-bromo-3-methyl-2-prop-2-ynoxyphenyl)methyl]propan-1-amine is C#CCOc1c(C)cc(Br)cc1CNCCC.
What is the InChIKey of N-[(5-bromo-3-methyl-2-prop-2-ynoxyphenyl)methyl]propan-1-amine?
The InChIKey is KOCLOJHBDDHLJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO/c1-4-6-16-10-12-9-13(15)8-11(3)14(12)17-7-5-2/h2,8-9,16H,4,6-7,10H2,1,3H3.
What are the key properties of N-[(5-bromo-3-methyl-2-prop-2-ynoxyphenyl)methyl]propan-1-amine?
N-[(5-bromo-3-methyl-2-prop-2-ynoxyphenyl)methyl]propan-1-amine has a molecular weight of 296.21 g/mol, XLogP of 3.27, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-3-methyl-2-prop-2-ynoxyphenyl)methyl]propan-1-amine is sourced from PubChem (CID 112620303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).