N-[(5-bromo-2-propoxyphenyl)methyl]-1-methoxy-3-methylbutan-2-amine

C16H26BrNO2 — CID 65047756

IUPACN-[(5-bromo-2-propoxyphenyl)methyl]-1-methoxy-3-methylbutan-2-amine
SMILESCCCOc1ccc(Br)cc1CNC(COC)C(C)C
InChIInChI=1S/C16H26BrNO2/c1-5-8-20-16-7-6-14(17)9-13(16)10-18-15(11-19-4)12(2)3/h6-7,9,12,15,18H,5,8,10-11H2,1-4H3
InChIKeyVUAQVYOLRIZZKQ-UHFFFAOYSA-N
MW344.29 g/mol
LogP4.00
Rot. Bonds9

About N-[(5-bromo-2-propoxyphenyl)methyl]-1-methoxy-3-methylbutan-2-amine

N-[(5-bromo-2-propoxyphenyl)methyl]-1-methoxy-3-methylbutan-2-amine (PubChem CID 65047756) has the molecular formula C16H26BrNO2 and a molecular weight of 344.29 g/mol. Its IUPAC name is N-[(5-bromo-2-propoxyphenyl)methyl]-1-methoxy-3-methylbutan-2-amine.

Molecular Properties

Compound NameN-[(5-bromo-2-propoxyphenyl)methyl]-1-methoxy-3-methylbutan-2-amine
PubChem CID65047756
Molecular FormulaC16H26BrNO2
Molecular Weight344.29 g/mol
Exact Mass343.11
IUPAC NameN-[(5-bromo-2-propoxyphenyl)methyl]-1-methoxy-3-methylbutan-2-amine
SMILESCCCOc1ccc(Br)cc1CNC(COC)C(C)C
InChIInChI=1S/C16H26BrNO2/c1-5-8-20-16-7-6-14(17)9-13(16)10-18-15(11-19-4)12(2)3/h6-7,9,12,15,18H,5,8,10-11H2,1-4H3
InChIKeyVUAQVYOLRIZZKQ-UHFFFAOYSA-N
XLogP4.00
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.29
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(5-bromo-2-propoxyphenyl)methyl]-2-methylpentan-3-amine
CID 63453722
N-[(5-bromo-2-propoxyphenyl)methyl]propan-2-amine
CID 29224796
2-[(5-bromo-2-propoxyphenyl)methylamino]propane-1,3-diol
CID 65312603
N-[(5-bromo-2-propoxyphenyl)methyl]hexan-2-amine
CID 63479004
1-(5-bromo-2-propoxyphenyl)-N-(2-methylpropoxy)methanamine
CID 82712779
1-(5-bromo-2-propoxyphenyl)-N-methoxymethanamine
CID 82706232
N-[[5-bromo-2-(3-methoxypropoxy)phenyl]methyl]propan-2-amine
CID 54935872
N-[(4-bromo-2-fluorophenyl)methyl]-1-methoxy-3-methylbutan-2-amine
CID 65049646
(2R)-N-[(5-bromo-2-propoxyphenyl)methyl]-4-phenylbutan-2-amine
CID 29224851
N-[(5-bromo-2-propoxyphenyl)methyl]-1-(1H-pyrazol-4-yl)ethanamine
CID 104953291
N-[(5-bromo-2-propoxyphenyl)methyl]-2-methylsulfanylpropan-1-amine
CID 113466393
N-[(5-bromo-2-propoxyphenyl)methyl]-2,2-diethoxyethanamine
CID 78910425

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-propoxyphenyl)methyl]-1-methoxy-3-methylbutan-2-amine?
The IUPAC name of N-[(5-bromo-2-propoxyphenyl)methyl]-1-methoxy-3-methylbutan-2-amine (CID 65047756) is N-[(5-bromo-2-propoxyphenyl)methyl]-1-methoxy-3-methylbutan-2-amine.
What is the SMILES notation for N-[(5-bromo-2-propoxyphenyl)methyl]-1-methoxy-3-methylbutan-2-amine?
The canonical SMILES for N-[(5-bromo-2-propoxyphenyl)methyl]-1-methoxy-3-methylbutan-2-amine is CCCOc1ccc(Br)cc1CNC(COC)C(C)C.
What is the InChIKey of N-[(5-bromo-2-propoxyphenyl)methyl]-1-methoxy-3-methylbutan-2-amine?
The InChIKey is VUAQVYOLRIZZKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26BrNO2/c1-5-8-20-16-7-6-14(17)9-13(16)10-18-15(11-19-4)12(2)3/h6-7,9,12,15,18H,5,8,10-11H2,1-4H3.
What are the key properties of N-[(5-bromo-2-propoxyphenyl)methyl]-1-methoxy-3-methylbutan-2-amine?
N-[(5-bromo-2-propoxyphenyl)methyl]-1-methoxy-3-methylbutan-2-amine has a molecular weight of 344.29 g/mol, XLogP of 4.00, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-propoxyphenyl)methyl]-1-methoxy-3-methylbutan-2-amine is sourced from PubChem (CID 65047756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).