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

C16H22BrNO — CID 104805532

IUPACN-[(5-bromo-3-methyl-2-pent-3-ynoxyphenyl)methyl]propan-2-amine
SMILESCC#CCCOc1c(C)cc(Br)cc1CNC(C)C
InChIInChI=1S/C16H22BrNO/c1-5-6-7-8-19-16-13(4)9-15(17)10-14(16)11-18-12(2)3/h9-10,12,18H,7-8,11H2,1-4H3
InChIKeyRORQNNUVVJVFKL-UHFFFAOYSA-N
MW324.26 g/mol
LogP4.05
Rot. Bonds6

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

N-[(5-bromo-3-methyl-2-pent-3-ynoxyphenyl)methyl]propan-2-amine (PubChem CID 104805532) has the molecular formula C16H22BrNO and a molecular weight of 324.26 g/mol. Its IUPAC name is N-[(5-bromo-3-methyl-2-pent-3-ynoxyphenyl)methyl]propan-2-amine.

Molecular Properties

Compound NameN-[(5-bromo-3-methyl-2-pent-3-ynoxyphenyl)methyl]propan-2-amine
PubChem CID104805532
Molecular FormulaC16H22BrNO
Molecular Weight324.26 g/mol
Exact Mass323.09
IUPAC NameN-[(5-bromo-3-methyl-2-pent-3-ynoxyphenyl)methyl]propan-2-amine
SMILESCC#CCCOc1c(C)cc(Br)cc1CNC(C)C
InChIInChI=1S/C16H22BrNO/c1-5-6-7-8-19-16-13(4)9-15(17)10-14(16)11-18-12(2)3/h9-10,12,18H,7-8,11H2,1-4H3
InChIKeyRORQNNUVVJVFKL-UHFFFAOYSA-N
XLogP4.05
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.26
LogP ≤ 54.05
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

4-[4-bromo-2-methyl-6-[(propan-2-ylamino)methyl]phenoxy]butanenitrile
CID 112620359
5-[4-bromo-2-methyl-6-[(propan-2-ylamino)methyl]phenoxy]pentanenitrile
CID 115961450
N-[[5-bromo-2-(4-methoxybutoxy)-3-methylphenyl]methyl]propan-2-amine
CID 104647191
N-[(5-bromo-3-methyl-2-pent-3-ynoxyphenyl)methyl]-2-methoxyethanamine
CID 104805545
N-[[5-bromo-2-[2-(dimethylamino)ethoxy]-3-methylphenyl]methyl]propan-2-amine
CID 112620327
N-[[5-bromo-3-methyl-2-(2-propoxyethoxy)phenyl]methyl]propan-2-amine
CID 106450662
N-[(5-bromo-3-methyl-2-prop-2-ynoxyphenyl)methyl]propan-2-amine
CID 112620365
N-[[5-bromo-2-(ethoxymethoxy)-3-methylphenyl]methyl]propan-2-amine
CID 112620351
N-[[5-bromo-2-(cyclopropylmethoxy)-3-methylphenyl]methyl]propan-2-amine
CID 112620322
N-[[5-bromo-3-methyl-2-(pyridin-4-ylmethoxy)phenyl]methyl]propan-2-amine
CID 115961429
4-[4-bromo-2-methyl-6-(methylaminomethyl)phenoxy]butanenitrile
CID 112620093
1-[4-bromo-2-methyl-6-[(propan-2-ylamino)methyl]phenoxy]-3-ethoxypropan-2-ol
CID 115961442

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-3-methyl-2-pent-3-ynoxyphenyl)methyl]propan-2-amine?
The IUPAC name of N-[(5-bromo-3-methyl-2-pent-3-ynoxyphenyl)methyl]propan-2-amine (CID 104805532) is N-[(5-bromo-3-methyl-2-pent-3-ynoxyphenyl)methyl]propan-2-amine.
What is the SMILES notation for N-[(5-bromo-3-methyl-2-pent-3-ynoxyphenyl)methyl]propan-2-amine?
The canonical SMILES for N-[(5-bromo-3-methyl-2-pent-3-ynoxyphenyl)methyl]propan-2-amine is CC#CCCOc1c(C)cc(Br)cc1CNC(C)C.
What is the InChIKey of N-[(5-bromo-3-methyl-2-pent-3-ynoxyphenyl)methyl]propan-2-amine?
The InChIKey is RORQNNUVVJVFKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO/c1-5-6-7-8-19-16-13(4)9-15(17)10-14(16)11-18-12(2)3/h9-10,12,18H,7-8,11H2,1-4H3.
What are the key properties of N-[(5-bromo-3-methyl-2-pent-3-ynoxyphenyl)methyl]propan-2-amine?
N-[(5-bromo-3-methyl-2-pent-3-ynoxyphenyl)methyl]propan-2-amine has a molecular weight of 324.26 g/mol, XLogP of 4.05, 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-pent-3-ynoxyphenyl)methyl]propan-2-amine is sourced from PubChem (CID 104805532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).