N-[(6-bromo-2,3-dimethoxyphenyl)methyl]-3-propan-2-yloxypropan-1-amine

C15H24BrNO3 — CID 66537297

IUPACN-[(6-bromo-2,3-dimethoxyphenyl)methyl]-3-propan-2-yloxypropan-1-amine
SMILESCOc1ccc(Br)c(CNCCCOC(C)C)c1OC
InChIInChI=1S/C15H24BrNO3/c1-11(2)20-9-5-8-17-10-12-13(16)6-7-14(18-3)15(12)19-4/h6-7,11,17H,5,8-10H2,1-4H3
InChIKeyNRTYKCDCWGHDOU-UHFFFAOYSA-N
MW346.27 g/mol
LogP3.37
Rot. Bonds9

About N-[(6-bromo-2,3-dimethoxyphenyl)methyl]-3-propan-2-yloxypropan-1-amine

N-[(6-bromo-2,3-dimethoxyphenyl)methyl]-3-propan-2-yloxypropan-1-amine (PubChem CID 66537297) has the molecular formula C15H24BrNO3 and a molecular weight of 346.27 g/mol. Its IUPAC name is N-[(6-bromo-2,3-dimethoxyphenyl)methyl]-3-propan-2-yloxypropan-1-amine.

Molecular Properties

Compound NameN-[(6-bromo-2,3-dimethoxyphenyl)methyl]-3-propan-2-yloxypropan-1-amine
PubChem CID66537297
Molecular FormulaC15H24BrNO3
Molecular Weight346.27 g/mol
Exact Mass345.09
IUPAC NameN-[(6-bromo-2,3-dimethoxyphenyl)methyl]-3-propan-2-yloxypropan-1-amine
SMILESCOc1ccc(Br)c(CNCCCOC(C)C)c1OC
InChIInChI=1S/C15H24BrNO3/c1-11(2)20-9-5-8-17-10-12-13(16)6-7-14(18-3)15(12)19-4/h6-7,11,17H,5,8-10H2,1-4H3
InChIKeyNRTYKCDCWGHDOU-UHFFFAOYSA-N
XLogP3.37
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.27
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-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]-N',N'-dimethylpropane-1,3-diamine
CID 66538948
3-propan-2-yloxy-N-[(2,3,4-trimethoxyphenyl)methyl]propan-1-amine;hydrochloride
CID 17209007
N-[(6-bromo-3-methoxy-2-propan-2-yloxyphenyl)methyl]propan-1-amine
CID 66537318
N-[(6-bromo-3-methoxy-2-propoxyphenyl)methyl]butan-1-amine
CID 66537181
N-[(2-chloro-6-methoxyphenyl)methyl]-3-propan-2-yloxypropan-1-amine
CID 115634734
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-[(3-bromo-2,6-difluorophenyl)methyl]-4-propan-2-yloxybutan-1-amine
CID 106263911
N-[(3-bromo-4-methoxyphenyl)methyl]-2-propan-2-yloxyethanamine
CID 113429904

Frequently Asked Questions

What is the IUPAC name of N-[(6-bromo-2,3-dimethoxyphenyl)methyl]-3-propan-2-yloxypropan-1-amine?
The IUPAC name of N-[(6-bromo-2,3-dimethoxyphenyl)methyl]-3-propan-2-yloxypropan-1-amine (CID 66537297) is N-[(6-bromo-2,3-dimethoxyphenyl)methyl]-3-propan-2-yloxypropan-1-amine.
What is the SMILES notation for N-[(6-bromo-2,3-dimethoxyphenyl)methyl]-3-propan-2-yloxypropan-1-amine?
The canonical SMILES for N-[(6-bromo-2,3-dimethoxyphenyl)methyl]-3-propan-2-yloxypropan-1-amine is COc1ccc(Br)c(CNCCCOC(C)C)c1OC.
What is the InChIKey of N-[(6-bromo-2,3-dimethoxyphenyl)methyl]-3-propan-2-yloxypropan-1-amine?
The InChIKey is NRTYKCDCWGHDOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24BrNO3/c1-11(2)20-9-5-8-17-10-12-13(16)6-7-14(18-3)15(12)19-4/h6-7,11,17H,5,8-10H2,1-4H3.
What are the key properties of N-[(6-bromo-2,3-dimethoxyphenyl)methyl]-3-propan-2-yloxypropan-1-amine?
N-[(6-bromo-2,3-dimethoxyphenyl)methyl]-3-propan-2-yloxypropan-1-amine has a molecular weight of 346.27 g/mol, XLogP of 3.37, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-bromo-2,3-dimethoxyphenyl)methyl]-3-propan-2-yloxypropan-1-amine is sourced from PubChem (CID 66537297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).