N-[(3-bromo-5-methoxy-4-pentan-2-yloxyphenyl)methyl]propan-2-amine

C16H26BrNO2 — CID 107890869

IUPACN-[(3-bromo-5-methoxy-4-pentan-2-yloxyphenyl)methyl]propan-2-amine
SMILESCCCC(C)Oc1c(Br)cc(CNC(C)C)cc1OC
InChIInChI=1S/C16H26BrNO2/c1-6-7-12(4)20-16-14(17)8-13(9-15(16)19-5)10-18-11(2)3/h8-9,11-12,18H,6-7,10H2,1-5H3
InChIKeyKVPJQKNENSTMJG-UHFFFAOYSA-N
MW344.29 g/mol
LogP4.52
Rot. Bonds8

About N-[(3-bromo-5-methoxy-4-pentan-2-yloxyphenyl)methyl]propan-2-amine

N-[(3-bromo-5-methoxy-4-pentan-2-yloxyphenyl)methyl]propan-2-amine (PubChem CID 107890869) has the molecular formula C16H26BrNO2 and a molecular weight of 344.29 g/mol. Its IUPAC name is N-[(3-bromo-5-methoxy-4-pentan-2-yloxyphenyl)methyl]propan-2-amine.

Molecular Properties

Compound NameN-[(3-bromo-5-methoxy-4-pentan-2-yloxyphenyl)methyl]propan-2-amine
PubChem CID107890869
Molecular FormulaC16H26BrNO2
Molecular Weight344.29 g/mol
Exact Mass343.11
IUPAC NameN-[(3-bromo-5-methoxy-4-pentan-2-yloxyphenyl)methyl]propan-2-amine
SMILESCCCC(C)Oc1c(Br)cc(CNC(C)C)cc1OC
InChIInChI=1S/C16H26BrNO2/c1-6-7-12(4)20-16-14(17)8-13(9-15(16)19-5)10-18-11(2)3/h8-9,11-12,18H,6-7,10H2,1-5H3
InChIKeyKVPJQKNENSTMJG-UHFFFAOYSA-N
XLogP4.52
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 ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-bromo-5-(bromomethyl)-3-ethoxy-2-pentan-2-yloxybenzene
CID 114013775
(2S)-N-[(3-bromo-4,5-dimethoxyphenyl)methyl]butan-2-amine
CID 40726497
N-[(3-bromo-4,5-dimethoxyphenyl)methyl]octan-2-amine
CID 43220769
N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-3-methylpentan-2-amine
CID 61463534
N-[[3,5-dibromo-4-(2-methylpentoxy)phenyl]methyl]propan-2-amine
CID 107742792
N-[(3-bromo-4-butan-2-yloxy-5-methoxyphenyl)methyl]-2-methylpropan-1-amine
CID 63055810
N-[(3-bromo-4-butan-2-yloxy-5-methoxyphenyl)methyl]-2-methylpropan-2-amine
CID 63056484
N-[(3-bromo-5-methoxy-4-propoxyphenyl)methyl]-4-methoxybutan-2-amine
CID 62732798
N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-3-methylbutan-2-amine
CID 43406310
(2R)-2-[[3-bromo-4-(difluoromethoxy)-5-methoxyphenyl]methylamino]propan-1-ol
CID 110905821
N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-1-ethoxy-3-methylbutan-2-amine
CID 103271022
2-[2-bromo-4-(ethylaminomethyl)-6-methoxyphenoxy]propanamide
CID 43622339

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-5-methoxy-4-pentan-2-yloxyphenyl)methyl]propan-2-amine?
The IUPAC name of N-[(3-bromo-5-methoxy-4-pentan-2-yloxyphenyl)methyl]propan-2-amine (CID 107890869) is N-[(3-bromo-5-methoxy-4-pentan-2-yloxyphenyl)methyl]propan-2-amine.
What is the SMILES notation for N-[(3-bromo-5-methoxy-4-pentan-2-yloxyphenyl)methyl]propan-2-amine?
The canonical SMILES for N-[(3-bromo-5-methoxy-4-pentan-2-yloxyphenyl)methyl]propan-2-amine is CCCC(C)Oc1c(Br)cc(CNC(C)C)cc1OC.
What is the InChIKey of N-[(3-bromo-5-methoxy-4-pentan-2-yloxyphenyl)methyl]propan-2-amine?
The InChIKey is KVPJQKNENSTMJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26BrNO2/c1-6-7-12(4)20-16-14(17)8-13(9-15(16)19-5)10-18-11(2)3/h8-9,11-12,18H,6-7,10H2,1-5H3.
What are the key properties of N-[(3-bromo-5-methoxy-4-pentan-2-yloxyphenyl)methyl]propan-2-amine?
N-[(3-bromo-5-methoxy-4-pentan-2-yloxyphenyl)methyl]propan-2-amine has a molecular weight of 344.29 g/mol, XLogP of 4.52, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-5-methoxy-4-pentan-2-yloxyphenyl)methyl]propan-2-amine is sourced from PubChem (CID 107890869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).