N-[(3-bromo-5-methoxy-4-propoxyphenyl)methyl]-4-methoxybutan-2-amine

C16H26BrNO3 — CID 62732798

IUPACN-[(3-bromo-5-methoxy-4-propoxyphenyl)methyl]-4-methoxybutan-2-amine
SMILESCCCOc1c(Br)cc(CNC(C)CCOC)cc1OC
InChIInChI=1S/C16H26BrNO3/c1-5-7-21-16-14(17)9-13(10-15(16)20-4)11-18-12(2)6-8-19-3/h9-10,12,18H,5-8,11H2,1-4H3
InChIKeyJOEVWGKTUIIJHL-UHFFFAOYSA-N
MW360.29 g/mol
LogP3.76
Rot. Bonds10

About N-[(3-bromo-5-methoxy-4-propoxyphenyl)methyl]-4-methoxybutan-2-amine

N-[(3-bromo-5-methoxy-4-propoxyphenyl)methyl]-4-methoxybutan-2-amine (PubChem CID 62732798) has the molecular formula C16H26BrNO3 and a molecular weight of 360.29 g/mol. Its IUPAC name is N-[(3-bromo-5-methoxy-4-propoxyphenyl)methyl]-4-methoxybutan-2-amine.

Molecular Properties

Compound NameN-[(3-bromo-5-methoxy-4-propoxyphenyl)methyl]-4-methoxybutan-2-amine
PubChem CID62732798
Molecular FormulaC16H26BrNO3
Molecular Weight360.29 g/mol
Exact Mass359.11
IUPAC NameN-[(3-bromo-5-methoxy-4-propoxyphenyl)methyl]-4-methoxybutan-2-amine
SMILESCCCOc1c(Br)cc(CNC(C)CCOC)cc1OC
InChIInChI=1S/C16H26BrNO3/c1-5-7-21-16-14(17)9-13(10-15(16)20-4)11-18-12(2)6-8-19-3/h9-10,12,18H,5-8,11H2,1-4H3
InChIKeyJOEVWGKTUIIJHL-UHFFFAOYSA-N
XLogP3.76
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.29
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3-bromo-5-methoxy-4-propoxyphenyl)methyl]-3,3-dimethylbutan-2-amine
CID 104827758
(1S)-N-[(3-bromo-5-methoxy-4-propoxyphenyl)methyl]-1-phenylethanamine
CID 29227157
N-[(3-bromo-5-methoxy-4-propoxyphenyl)methyl]hydroxylamine
CID 82685518
N-[(3-bromo-5-methoxy-4-propoxyphenyl)methyl]ethanamine
CID 29227219
N-[(3-bromo-4,5-dimethoxyphenyl)methyl]octan-2-amine
CID 43220769
(2R)-N-[(3,5-dibromo-4-propoxyphenyl)methyl]butan-2-amine
CID 29223251
(2S)-N-[(3-bromo-4,5-dimethoxyphenyl)methyl]butan-2-amine
CID 40726497
N-[[3-bromo-5-methoxy-4-(3-methylbutoxy)phenyl]methyl]-2-methoxyethanamine
CID 63057850
N-[(3-bromo-5-methoxy-4-propoxyphenyl)methyl]-2-cyclopropylpropan-1-amine
CID 115592741
2-[(3-bromo-5-methoxy-4-propoxyphenyl)methylamino]-4-methylsulfanylbutanoic acid
CID 66527860
N-[[3-bromo-5-ethoxy-4-(2-methoxyethoxy)phenyl]methyl]propan-2-amine
CID 43626976
N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-3-methylbutan-2-amine
CID 43406310

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-5-methoxy-4-propoxyphenyl)methyl]-4-methoxybutan-2-amine?
The IUPAC name of N-[(3-bromo-5-methoxy-4-propoxyphenyl)methyl]-4-methoxybutan-2-amine (CID 62732798) is N-[(3-bromo-5-methoxy-4-propoxyphenyl)methyl]-4-methoxybutan-2-amine.
What is the SMILES notation for N-[(3-bromo-5-methoxy-4-propoxyphenyl)methyl]-4-methoxybutan-2-amine?
The canonical SMILES for N-[(3-bromo-5-methoxy-4-propoxyphenyl)methyl]-4-methoxybutan-2-amine is CCCOc1c(Br)cc(CNC(C)CCOC)cc1OC.
What is the InChIKey of N-[(3-bromo-5-methoxy-4-propoxyphenyl)methyl]-4-methoxybutan-2-amine?
The InChIKey is JOEVWGKTUIIJHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26BrNO3/c1-5-7-21-16-14(17)9-13(10-15(16)20-4)11-18-12(2)6-8-19-3/h9-10,12,18H,5-8,11H2,1-4H3.
What are the key properties of N-[(3-bromo-5-methoxy-4-propoxyphenyl)methyl]-4-methoxybutan-2-amine?
N-[(3-bromo-5-methoxy-4-propoxyphenyl)methyl]-4-methoxybutan-2-amine has a molecular weight of 360.29 g/mol, XLogP of 3.76, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-5-methoxy-4-propoxyphenyl)methyl]-4-methoxybutan-2-amine is sourced from PubChem (CID 62732798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).