N-(2-methylpropyl)-4-(2,4,6-tribromophenoxy)butan-1-amine

C14H20Br3NO — CID 63505697

IUPACN-(2-methylpropyl)-4-(2,4,6-tribromophenoxy)butan-1-amine
SMILESCC(C)CNCCCCOc1c(Br)cc(Br)cc1Br
InChIInChI=1S/C14H20Br3NO/c1-10(2)9-18-5-3-4-6-19-14-12(16)7-11(15)8-13(14)17/h7-8,10,18H,3-6,9H2,1-2H3
InChIKeyZEFHWAVPGQAQGW-UHFFFAOYSA-N
MW458.03 g/mol
LogP5.38
Rot. Bonds8

About N-(2-methylpropyl)-4-(2,4,6-tribromophenoxy)butan-1-amine

N-(2-methylpropyl)-4-(2,4,6-tribromophenoxy)butan-1-amine (PubChem CID 63505697) has the molecular formula C14H20Br3NO and a molecular weight of 458.03 g/mol. Its IUPAC name is N-(2-methylpropyl)-4-(2,4,6-tribromophenoxy)butan-1-amine.

Molecular Properties

Compound NameN-(2-methylpropyl)-4-(2,4,6-tribromophenoxy)butan-1-amine
PubChem CID63505697
Molecular FormulaC14H20Br3NO
Molecular Weight458.03 g/mol
Exact Mass454.91
IUPAC NameN-(2-methylpropyl)-4-(2,4,6-tribromophenoxy)butan-1-amine
SMILESCC(C)CNCCCCOc1c(Br)cc(Br)cc1Br
InChIInChI=1S/C14H20Br3NO/c1-10(2)9-18-5-3-4-6-19-14-12(16)7-11(15)8-13(14)17/h7-8,10,18H,3-6,9H2,1-2H3
InChIKeyZEFHWAVPGQAQGW-UHFFFAOYSA-N
XLogP5.38
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.03
LogP ≤ 55.38
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

4-(4-chloro-2,6-dimethylphenoxy)-N-(2-methylpropyl)butan-1-amine
CID 55221312
4-ethoxy-N-[2-(2,4,6-tribromophenoxy)ethyl]butan-1-amine
CID 62572377
N-[2-(2,4,6-tribromophenoxy)ethyl]hexan-1-amine
CID 63507010
N-[(3,5-dibromo-4-hexoxyphenyl)methyl]-2-methylpropan-1-amine
CID 107743874
5-(4-bromo-3,5-dimethylphenoxy)-N-(2-methylpropyl)pentan-1-amine
CID 107726323
N-[3-(4-bromophenoxy)propyl]-2-methylpropan-1-amine
CID 62455102
4-(2,6-dimethoxyphenoxy)-N-(2-methylpropyl)butan-1-amine
CID 62449812
N-[3-(5-bromo-2,3-difluorophenoxy)propyl]-2-methylpropan-1-amine
CID 107101304
4-[2,6-dibromo-4-[(2-methylpropylamino)methyl]phenoxy]butanenitrile
CID 107743953
5-(3,5-difluorophenoxy)-N-(2-methylpropyl)pentan-1-amine
CID 62784161
4-(2,5-dichlorophenoxy)-N-(2-methylpropyl)butan-1-amine
CID 55077833
N-[3-(2-bromo-4-methoxyphenoxy)propyl]-2-methylpropan-1-amine
CID 104708357

Frequently Asked Questions

What is the IUPAC name of N-(2-methylpropyl)-4-(2,4,6-tribromophenoxy)butan-1-amine?
The IUPAC name of N-(2-methylpropyl)-4-(2,4,6-tribromophenoxy)butan-1-amine (CID 63505697) is N-(2-methylpropyl)-4-(2,4,6-tribromophenoxy)butan-1-amine.
What is the SMILES notation for N-(2-methylpropyl)-4-(2,4,6-tribromophenoxy)butan-1-amine?
The canonical SMILES for N-(2-methylpropyl)-4-(2,4,6-tribromophenoxy)butan-1-amine is CC(C)CNCCCCOc1c(Br)cc(Br)cc1Br.
What is the InChIKey of N-(2-methylpropyl)-4-(2,4,6-tribromophenoxy)butan-1-amine?
The InChIKey is ZEFHWAVPGQAQGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20Br3NO/c1-10(2)9-18-5-3-4-6-19-14-12(16)7-11(15)8-13(14)17/h7-8,10,18H,3-6,9H2,1-2H3.
What are the key properties of N-(2-methylpropyl)-4-(2,4,6-tribromophenoxy)butan-1-amine?
N-(2-methylpropyl)-4-(2,4,6-tribromophenoxy)butan-1-amine has a molecular weight of 458.03 g/mol, XLogP of 5.38, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylpropyl)-4-(2,4,6-tribromophenoxy)butan-1-amine is sourced from PubChem (CID 63505697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).