N-[(3,5-dibromo-4-hexoxyphenyl)methyl]-2-methylpropan-1-amine

C17H27Br2NO — CID 107743874

IUPACN-[(3,5-dibromo-4-hexoxyphenyl)methyl]-2-methylpropan-1-amine
SMILESCCCCCCOc1c(Br)cc(CNCC(C)C)cc1Br
InChIInChI=1S/C17H27Br2NO/c1-4-5-6-7-8-21-17-15(18)9-14(10-16(17)19)12-20-11-13(2)3/h9-10,13,20H,4-8,11-12H2,1-3H3
InChIKeyRXEYAKMTBKSGAJ-UHFFFAOYSA-N
MW421.22 g/mol
LogP5.92
Rot. Bonds10

About N-[(3,5-dibromo-4-hexoxyphenyl)methyl]-2-methylpropan-1-amine

N-[(3,5-dibromo-4-hexoxyphenyl)methyl]-2-methylpropan-1-amine (PubChem CID 107743874) has the molecular formula C17H27Br2NO and a molecular weight of 421.22 g/mol. Its IUPAC name is N-[(3,5-dibromo-4-hexoxyphenyl)methyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[(3,5-dibromo-4-hexoxyphenyl)methyl]-2-methylpropan-1-amine
PubChem CID107743874
Molecular FormulaC17H27Br2NO
Molecular Weight421.22 g/mol
Exact Mass419.05
IUPAC NameN-[(3,5-dibromo-4-hexoxyphenyl)methyl]-2-methylpropan-1-amine
SMILESCCCCCCOc1c(Br)cc(CNCC(C)C)cc1Br
InChIInChI=1S/C17H27Br2NO/c1-4-5-6-7-8-21-17-15(18)9-14(10-16(17)19)12-20-11-13(2)3/h9-10,13,20H,4-8,11-12H2,1-3H3
InChIKeyRXEYAKMTBKSGAJ-UHFFFAOYSA-N
XLogP5.92
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.22
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(3,5-dibromo-4-heptoxyphenyl)methyl]ethanamine
CID 107742175
N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-2-methylpropan-1-amine;hydrochloride
CID 17155625
4-[2,6-dibromo-4-[(2-methylpropylamino)methyl]phenoxy]butanenitrile
CID 107743953
N-[[3,5-dibromo-4-(3-methylbut-3-enoxy)phenyl]methyl]-2-methylpropan-1-amine
CID 107744383
N-[(3-bromo-2-heptoxyphenyl)methyl]-2-methylpropan-1-amine
CID 63487238
N-[[3,5-dibromo-4-(2-phenylmethoxyethoxy)phenyl]methyl]-2-methylpropan-1-amine
CID 112752192
2-methyl-N-[(4-octoxyphenyl)methyl]propan-1-amine
CID 60657431
N-[(5-chloro-6-heptoxy-3-pyridinyl)methyl]-2-methylpropan-1-amine
CID 63487951
3-[(3,5-dibromo-4-octoxyphenyl)methylamino]propylphosphonic acid
CID 10289318
N-(2-methylpropyl)-4-(2,4,6-tribromophenoxy)butan-1-amine
CID 63505697
N-[[3,5-dibromo-4-(4-methoxybutoxy)phenyl]methyl]ethanamine
CID 107742112
N-[(3,5-dimethyl-4-propoxyphenyl)methyl]-2-methylpropan-1-amine
CID 63061678

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dibromo-4-hexoxyphenyl)methyl]-2-methylpropan-1-amine?
The IUPAC name of N-[(3,5-dibromo-4-hexoxyphenyl)methyl]-2-methylpropan-1-amine (CID 107743874) is N-[(3,5-dibromo-4-hexoxyphenyl)methyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[(3,5-dibromo-4-hexoxyphenyl)methyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[(3,5-dibromo-4-hexoxyphenyl)methyl]-2-methylpropan-1-amine is CCCCCCOc1c(Br)cc(CNCC(C)C)cc1Br.
What is the InChIKey of N-[(3,5-dibromo-4-hexoxyphenyl)methyl]-2-methylpropan-1-amine?
The InChIKey is RXEYAKMTBKSGAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27Br2NO/c1-4-5-6-7-8-21-17-15(18)9-14(10-16(17)19)12-20-11-13(2)3/h9-10,13,20H,4-8,11-12H2,1-3H3.
What are the key properties of N-[(3,5-dibromo-4-hexoxyphenyl)methyl]-2-methylpropan-1-amine?
N-[(3,5-dibromo-4-hexoxyphenyl)methyl]-2-methylpropan-1-amine has a molecular weight of 421.22 g/mol, XLogP of 5.92, 10 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-hexoxyphenyl)methyl]-2-methylpropan-1-amine is sourced from PubChem (CID 107743874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).