N-[[3,5-dibromo-4-(2-methylpentoxy)phenyl]methyl]propan-2-amine

C16H25Br2NO — CID 107742792

IUPACN-[[3,5-dibromo-4-(2-methylpentoxy)phenyl]methyl]propan-2-amine
SMILESCCCC(C)COc1c(Br)cc(CNC(C)C)cc1Br
InChIInChI=1S/C16H25Br2NO/c1-5-6-12(4)10-20-16-14(17)7-13(8-15(16)18)9-19-11(2)3/h7-8,11-12,19H,5-6,9-10H2,1-4H3
InChIKeyRCQKSJIEBJMPDS-UHFFFAOYSA-N
MW407.19 g/mol
LogP5.52
Rot. Bonds8

About N-[[3,5-dibromo-4-(2-methylpentoxy)phenyl]methyl]propan-2-amine

N-[[3,5-dibromo-4-(2-methylpentoxy)phenyl]methyl]propan-2-amine (PubChem CID 107742792) has the molecular formula C16H25Br2NO and a molecular weight of 407.19 g/mol. Its IUPAC name is N-[[3,5-dibromo-4-(2-methylpentoxy)phenyl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[3,5-dibromo-4-(2-methylpentoxy)phenyl]methyl]propan-2-amine
PubChem CID107742792
Molecular FormulaC16H25Br2NO
Molecular Weight407.19 g/mol
Exact Mass405.03
IUPAC NameN-[[3,5-dibromo-4-(2-methylpentoxy)phenyl]methyl]propan-2-amine
SMILESCCCC(C)COc1c(Br)cc(CNC(C)C)cc1Br
InChIInChI=1S/C16H25Br2NO/c1-5-6-12(4)10-20-16-14(17)7-13(8-15(16)18)9-19-11(2)3/h7-8,11-12,19H,5-6,9-10H2,1-4H3
InChIKeyRCQKSJIEBJMPDS-UHFFFAOYSA-N
XLogP5.52
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.19
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(3-bromo-5-methoxy-4-pentan-2-yloxyphenyl)methyl]propan-2-amine
CID 107890869
N-[[3-bromo-4-(2,2-difluoroethoxy)-5-ethoxyphenyl]methyl]propan-2-amine
CID 60922644
N-[(3,5-dibromo-4-but-3-enoxyphenyl)methyl]propan-2-amine
CID 107742720
(2R)-N-[(3,5-dibromo-4-propoxyphenyl)methyl]butan-2-amine
CID 29223251
2-[2-[2,6-dibromo-4-[(propan-2-ylamino)methyl]phenoxy]ethoxy]ethanol
CID 107742869
1-[3-bromo-5-ethoxy-4-(2-methylpentoxy)phenyl]propan-2-amine
CID 63421470
3-[2,6-dibromo-4-[(propan-2-ylamino)methyl]phenoxy]-N,N-dimethylpropanamide
CID 107743056
N-[[3-bromo-5-ethoxy-4-(2-methoxyethoxy)phenyl]methyl]propan-2-amine
CID 43626976
N-[[3,5-dibromo-4-(pyridin-3-ylmethoxy)phenyl]methyl]propan-2-amine
CID 107742755
N-[[3,5-dimethoxy-4-(2-methylpentoxy)phenyl]methyl]ethanamine
CID 62266219
N-[[3-bromo-5-ethoxy-4-(3-methoxypropoxy)phenyl]methyl]propan-2-amine
CID 60925434
N-[[3,5-dibromo-4-(2-ethylbutoxy)phenyl]methyl]propan-1-amine
CID 107742455

Frequently Asked Questions

What is the IUPAC name of N-[[3,5-dibromo-4-(2-methylpentoxy)phenyl]methyl]propan-2-amine?
The IUPAC name of N-[[3,5-dibromo-4-(2-methylpentoxy)phenyl]methyl]propan-2-amine (CID 107742792) is N-[[3,5-dibromo-4-(2-methylpentoxy)phenyl]methyl]propan-2-amine.
What is the SMILES notation for N-[[3,5-dibromo-4-(2-methylpentoxy)phenyl]methyl]propan-2-amine?
The canonical SMILES for N-[[3,5-dibromo-4-(2-methylpentoxy)phenyl]methyl]propan-2-amine is CCCC(C)COc1c(Br)cc(CNC(C)C)cc1Br.
What is the InChIKey of N-[[3,5-dibromo-4-(2-methylpentoxy)phenyl]methyl]propan-2-amine?
The InChIKey is RCQKSJIEBJMPDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25Br2NO/c1-5-6-12(4)10-20-16-14(17)7-13(8-15(16)18)9-19-11(2)3/h7-8,11-12,19H,5-6,9-10H2,1-4H3.
What are the key properties of N-[[3,5-dibromo-4-(2-methylpentoxy)phenyl]methyl]propan-2-amine?
N-[[3,5-dibromo-4-(2-methylpentoxy)phenyl]methyl]propan-2-amine has a molecular weight of 407.19 g/mol, XLogP of 5.52, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,5-dibromo-4-(2-methylpentoxy)phenyl]methyl]propan-2-amine is sourced from PubChem (CID 107742792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).