6-(4-bromophenoxy)-2,2-dimethyl-N-propylhexan-3-amine

C17H28BrNO — CID 63399776

IUPAC6-(4-bromophenoxy)-2,2-dimethyl-N-propylhexan-3-amine
SMILESCCCNC(CCCOc1ccc(Br)cc1)C(C)(C)C
InChIInChI=1S/C17H28BrNO/c1-5-12-19-16(17(2,3)4)7-6-13-20-15-10-8-14(18)9-11-15/h8-11,16,19H,5-7,12-13H2,1-4H3
InChIKeyZNGMXWWSQRBQES-UHFFFAOYSA-N
MW342.32 g/mol
LogP5.02
Rot. Bonds8

About 6-(4-bromophenoxy)-2,2-dimethyl-N-propylhexan-3-amine

6-(4-bromophenoxy)-2,2-dimethyl-N-propylhexan-3-amine (PubChem CID 63399776) has the molecular formula C17H28BrNO and a molecular weight of 342.32 g/mol. Its IUPAC name is 6-(4-bromophenoxy)-2,2-dimethyl-N-propylhexan-3-amine.

Molecular Properties

Compound Name6-(4-bromophenoxy)-2,2-dimethyl-N-propylhexan-3-amine
PubChem CID63399776
Molecular FormulaC17H28BrNO
Molecular Weight342.32 g/mol
Exact Mass341.14
IUPAC Name6-(4-bromophenoxy)-2,2-dimethyl-N-propylhexan-3-amine
SMILESCCCNC(CCCOc1ccc(Br)cc1)C(C)(C)C
InChIInChI=1S/C17H28BrNO/c1-5-12-19-16(17(2,3)4)7-6-13-20-15-10-8-14(18)9-11-15/h8-11,16,19H,5-7,12-13H2,1-4H3
InChIKeyZNGMXWWSQRBQES-UHFFFAOYSA-N
XLogP5.02
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.32
LogP ≤ 55.02
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-[2-(4-bromophenoxy)ethyl]-3,3-dimethylbutan-2-amine
CID 113236178
3,3-dimethyl-1-(4-propan-2-ylphenoxy)-N-propylbutan-2-amine
CID 63475047
N-[2-(4-bromophenoxy)ethyl]heptan-2-amine
CID 60687991
1-bromo-4-[(4S)-4-methylhexoxy]benzene
CID 14692508
N-[2-(4-bromophenoxy)ethyl]-3-methylpentan-3-amine
CID 106328670
1-(5-bromo-2-fluorophenyl)-4,4-dimethyl-N-propylpentan-3-amine
CID 55185963
1-(4-butan-2-ylphenoxy)-3,3-dimethyl-N-propylbutan-2-amine
CID 107664180
N-ethyl-4,4-dimethyl-1-phenoxypentan-3-amine
CID 62394669
2-[2-(4-bromophenoxy)ethyl]-N-tert-butyl-3,3-dimethylbutan-1-amine
CID 83141502
N-(4-bromophenyl)-4-butoxy-N-(4-butoxyphenyl)aniline
CID 53438256
N-[2-(4-bromophenoxy)ethyl]-4-methylpentan-1-amine
CID 55195428
1-(4-bromophenyl)-3-ethoxy-3-ethyl-N-propylpentan-2-amine
CID 116760397

Frequently Asked Questions

What is the IUPAC name of 6-(4-bromophenoxy)-2,2-dimethyl-N-propylhexan-3-amine?
The IUPAC name of 6-(4-bromophenoxy)-2,2-dimethyl-N-propylhexan-3-amine (CID 63399776) is 6-(4-bromophenoxy)-2,2-dimethyl-N-propylhexan-3-amine.
What is the SMILES notation for 6-(4-bromophenoxy)-2,2-dimethyl-N-propylhexan-3-amine?
The canonical SMILES for 6-(4-bromophenoxy)-2,2-dimethyl-N-propylhexan-3-amine is CCCNC(CCCOc1ccc(Br)cc1)C(C)(C)C.
What is the InChIKey of 6-(4-bromophenoxy)-2,2-dimethyl-N-propylhexan-3-amine?
The InChIKey is ZNGMXWWSQRBQES-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28BrNO/c1-5-12-19-16(17(2,3)4)7-6-13-20-15-10-8-14(18)9-11-15/h8-11,16,19H,5-7,12-13H2,1-4H3.
What are the key properties of 6-(4-bromophenoxy)-2,2-dimethyl-N-propylhexan-3-amine?
6-(4-bromophenoxy)-2,2-dimethyl-N-propylhexan-3-amine has a molecular weight of 342.32 g/mol, XLogP of 5.02, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-bromophenoxy)-2,2-dimethyl-N-propylhexan-3-amine is sourced from PubChem (CID 63399776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).