N-[(6-bromo-3-methoxy-2-propan-2-yloxyphenyl)methyl]propan-1-amine

C14H22BrNO2 — CID 66537318

IUPACN-[(6-bromo-3-methoxy-2-propan-2-yloxyphenyl)methyl]propan-1-amine
SMILESCCCNCc1c(Br)ccc(OC)c1OC(C)C
InChIInChI=1S/C14H22BrNO2/c1-5-8-16-9-11-12(15)6-7-13(17-4)14(11)18-10(2)3/h6-7,10,16H,5,8-9H2,1-4H3
InChIKeyWVOIQYAULGTIEN-UHFFFAOYSA-N
MW316.24 g/mol
LogP3.74
Rot. Bonds7

About N-[(6-bromo-3-methoxy-2-propan-2-yloxyphenyl)methyl]propan-1-amine

N-[(6-bromo-3-methoxy-2-propan-2-yloxyphenyl)methyl]propan-1-amine (PubChem CID 66537318) has the molecular formula C14H22BrNO2 and a molecular weight of 316.24 g/mol. Its IUPAC name is N-[(6-bromo-3-methoxy-2-propan-2-yloxyphenyl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(6-bromo-3-methoxy-2-propan-2-yloxyphenyl)methyl]propan-1-amine
PubChem CID66537318
Molecular FormulaC14H22BrNO2
Molecular Weight316.24 g/mol
Exact Mass315.08
IUPAC NameN-[(6-bromo-3-methoxy-2-propan-2-yloxyphenyl)methyl]propan-1-amine
SMILESCCCNCc1c(Br)ccc(OC)c1OC(C)C
InChIInChI=1S/C14H22BrNO2/c1-5-8-16-9-11-12(15)6-7-13(17-4)14(11)18-10(2)3/h6-7,10,16H,5,8-9H2,1-4H3
InChIKeyWVOIQYAULGTIEN-UHFFFAOYSA-N
XLogP3.74
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.24
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(6-bromo-3-methoxy-2-propan-2-yloxyphenyl)methyl]-3-propan-2-yloxypropan-1-amine
CID 66537474
N-[(6-bromo-3-methoxy-2-propan-2-yloxyphenyl)methyl]-2-(3,4-dimethoxyphenyl)ethanamine
CID 66537304
N-[(6-bromo-3-methoxy-2-propan-2-yloxyphenyl)methyl]-2-(2-methoxyphenyl)ethanamine
CID 66537459
N-[(6-bromo-3-methoxy-2-propan-2-yloxyphenyl)methyl]-1-phenylmethanamine
CID 66537469
N-[(6-bromo-3-methoxy-2-propan-2-yloxyphenyl)methyl]-1-(2-chlorophenyl)methanamine
CID 66537508
N-[(6-bromo-2,3-dimethoxyphenyl)methyl]pentan-1-amine
CID 66537363
N-[(6-bromo-2,3-dimethoxyphenyl)methyl]octan-1-amine
CID 66537434
N-[(6-bromo-2,3-dimethoxyphenyl)methyl]-3-propan-2-yloxypropan-1-amine
CID 66537297
N-[(3-methoxy-2-propan-2-yloxyphenyl)methyl]propan-1-amine
CID 43388382
N-[(6-bromo-3-methoxy-2-propoxyphenyl)methyl]butan-1-amine
CID 66537181
2-[(6-bromo-3-methoxy-2-propoxyphenyl)methylamino]ethanol
CID 66537178
1-(6-bromo-3-methoxy-2-propan-2-yloxyphenyl)propan-2-one
CID 117484933

Frequently Asked Questions

What is the IUPAC name of N-[(6-bromo-3-methoxy-2-propan-2-yloxyphenyl)methyl]propan-1-amine?
The IUPAC name of N-[(6-bromo-3-methoxy-2-propan-2-yloxyphenyl)methyl]propan-1-amine (CID 66537318) is N-[(6-bromo-3-methoxy-2-propan-2-yloxyphenyl)methyl]propan-1-amine.
What is the SMILES notation for N-[(6-bromo-3-methoxy-2-propan-2-yloxyphenyl)methyl]propan-1-amine?
The canonical SMILES for N-[(6-bromo-3-methoxy-2-propan-2-yloxyphenyl)methyl]propan-1-amine is CCCNCc1c(Br)ccc(OC)c1OC(C)C.
What is the InChIKey of N-[(6-bromo-3-methoxy-2-propan-2-yloxyphenyl)methyl]propan-1-amine?
The InChIKey is WVOIQYAULGTIEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrNO2/c1-5-8-16-9-11-12(15)6-7-13(17-4)14(11)18-10(2)3/h6-7,10,16H,5,8-9H2,1-4H3.
What are the key properties of N-[(6-bromo-3-methoxy-2-propan-2-yloxyphenyl)methyl]propan-1-amine?
N-[(6-bromo-3-methoxy-2-propan-2-yloxyphenyl)methyl]propan-1-amine has a molecular weight of 316.24 g/mol, XLogP of 3.74, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-bromo-3-methoxy-2-propan-2-yloxyphenyl)methyl]propan-1-amine is sourced from PubChem (CID 66537318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).