N-[(3-bromo-4-butan-2-yloxy-5-methoxyphenyl)methyl]-2-methylpropan-1-amine

C16H26BrNO2 — CID 63055810

IUPACN-[(3-bromo-4-butan-2-yloxy-5-methoxyphenyl)methyl]-2-methylpropan-1-amine
SMILESCCC(C)Oc1c(Br)cc(CNCC(C)C)cc1OC
InChIInChI=1S/C16H26BrNO2/c1-6-12(4)20-16-14(17)7-13(8-15(16)19-5)10-18-9-11(2)3/h7-8,11-12,18H,6,9-10H2,1-5H3
InChIKeyQJPUEXMSZYWJNN-UHFFFAOYSA-N
MW344.29 g/mol
LogP4.38
Rot. Bonds8

About N-[(3-bromo-4-butan-2-yloxy-5-methoxyphenyl)methyl]-2-methylpropan-1-amine

N-[(3-bromo-4-butan-2-yloxy-5-methoxyphenyl)methyl]-2-methylpropan-1-amine (PubChem CID 63055810) has the molecular formula C16H26BrNO2 and a molecular weight of 344.29 g/mol. Its IUPAC name is N-[(3-bromo-4-butan-2-yloxy-5-methoxyphenyl)methyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[(3-bromo-4-butan-2-yloxy-5-methoxyphenyl)methyl]-2-methylpropan-1-amine
PubChem CID63055810
Molecular FormulaC16H26BrNO2
Molecular Weight344.29 g/mol
Exact Mass343.11
IUPAC NameN-[(3-bromo-4-butan-2-yloxy-5-methoxyphenyl)methyl]-2-methylpropan-1-amine
SMILESCCC(C)Oc1c(Br)cc(CNCC(C)C)cc1OC
InChIInChI=1S/C16H26BrNO2/c1-6-12(4)20-16-14(17)7-13(8-15(16)19-5)10-18-9-11(2)3/h7-8,11-12,18H,6,9-10H2,1-5H3
InChIKeyQJPUEXMSZYWJNN-UHFFFAOYSA-N
XLogP4.38
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.29
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-bromo-6-methoxy-4-[(2-methylpropylamino)methyl]phenoxy]propanoic acid
CID 63057169
N-[(3-bromo-4-butan-2-yloxy-5-methoxyphenyl)methyl]-2-methylpropan-2-amine
CID 63056484
N-[[3-bromo-4-(2,2-difluoroethoxy)-5-methoxyphenyl]methyl]-2-methylpropan-1-amine
CID 63057848
(2R)-1-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylamino]propan-2-ol
CID 51996876
N-[[3-bromo-5-methoxy-4-(3-methylbut-2-enoxy)phenyl]methyl]-2-methylpropan-1-amine
CID 63487203
N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-2,3-dimethylbutan-1-amine
CID 64569253
N-[[3-bromo-4-(difluoromethoxy)-5-methoxyphenyl]methyl]ethanamine
CID 43622358
N-[[3,5-dibromo-4-(4-methoxybutan-2-yloxy)phenyl]methyl]-2-methylpropan-1-amine
CID 107744122
N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-2,2-dimethoxyethanamine
CID 54917908
N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-2-methylpropan-1-amine;hydrochloride
CID 17155625
N-[(3-bromo-5-methoxy-4-pentan-2-yloxyphenyl)methyl]propan-2-amine
CID 107890869
2-[2-bromo-4-(ethylaminomethyl)-6-methoxyphenoxy]propanamide
CID 43622339

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4-butan-2-yloxy-5-methoxyphenyl)methyl]-2-methylpropan-1-amine?
The IUPAC name of N-[(3-bromo-4-butan-2-yloxy-5-methoxyphenyl)methyl]-2-methylpropan-1-amine (CID 63055810) is N-[(3-bromo-4-butan-2-yloxy-5-methoxyphenyl)methyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[(3-bromo-4-butan-2-yloxy-5-methoxyphenyl)methyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[(3-bromo-4-butan-2-yloxy-5-methoxyphenyl)methyl]-2-methylpropan-1-amine is CCC(C)Oc1c(Br)cc(CNCC(C)C)cc1OC.
What is the InChIKey of N-[(3-bromo-4-butan-2-yloxy-5-methoxyphenyl)methyl]-2-methylpropan-1-amine?
The InChIKey is QJPUEXMSZYWJNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26BrNO2/c1-6-12(4)20-16-14(17)7-13(8-15(16)19-5)10-18-9-11(2)3/h7-8,11-12,18H,6,9-10H2,1-5H3.
What are the key properties of N-[(3-bromo-4-butan-2-yloxy-5-methoxyphenyl)methyl]-2-methylpropan-1-amine?
N-[(3-bromo-4-butan-2-yloxy-5-methoxyphenyl)methyl]-2-methylpropan-1-amine has a molecular weight of 344.29 g/mol, XLogP of 4.38, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-4-butan-2-yloxy-5-methoxyphenyl)methyl]-2-methylpropan-1-amine is sourced from PubChem (CID 63055810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).