1-(3-bromophenoxy)-3,4-dimethylhexan-3-amine

C14H22BrNO — CID 54971752

IUPAC1-(3-bromophenoxy)-3,4-dimethylhexan-3-amine
SMILESCCC(C)C(C)(N)CCOc1cccc(Br)c1
InChIInChI=1S/C14H22BrNO/c1-4-11(2)14(3,16)8-9-17-13-7-5-6-12(15)10-13/h5-7,10-11H,4,8-9,16H2,1-3H3
InChIKeyNVHTYIQTWMKUOT-UHFFFAOYSA-N
MW300.24 g/mol
LogP3.98
Rot. Bonds6

About 1-(3-bromophenoxy)-3,4-dimethylhexan-3-amine

1-(3-bromophenoxy)-3,4-dimethylhexan-3-amine (PubChem CID 54971752) has the molecular formula C14H22BrNO and a molecular weight of 300.24 g/mol. Its IUPAC name is 1-(3-bromophenoxy)-3,4-dimethylhexan-3-amine.

Molecular Properties

Compound Name1-(3-bromophenoxy)-3,4-dimethylhexan-3-amine
PubChem CID54971752
Molecular FormulaC14H22BrNO
Molecular Weight300.24 g/mol
Exact Mass299.09
IUPAC Name1-(3-bromophenoxy)-3,4-dimethylhexan-3-amine
SMILESCCC(C)C(C)(N)CCOc1cccc(Br)c1
InChIInChI=1S/C14H22BrNO/c1-4-11(2)14(3,16)8-9-17-13-7-5-6-12(15)10-13/h5-7,10-11H,4,8-9,16H2,1-3H3
InChIKeyNVHTYIQTWMKUOT-UHFFFAOYSA-N
XLogP3.98
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.24
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3,4-dimethyl-1-phenoxyhexan-3-amine
CID 115001414
1-bromo-3-[4-bromo-3-(bromomethyl)-3-methylbutoxy]benzene
CID 79453369
1-bromo-3-[3-(bromomethyl)-3-methylhexoxy]benzene
CID 66049343
2-[2-(3-bromophenoxy)ethyl]-2-methyl-N-propan-2-ylpentan-1-amine
CID 63508559
2-[2-(3-bromophenoxy)ethyl]-2-(2-methylpropyl)propane-1,3-diol
CID 79450543
1-bromo-3-(4-methylpentoxy)benzene
CID 83156174
1-bromo-3-[2-(3-propan-2-ylphenoxy)ethoxy]benzene
CID 63457183
1-N'-[2-(3-bromophenoxy)ethyl]ethane-1,1-diamine
CID 163538279
3,4-dimethyl-1-phenoxypentan-3-amine
CID 114998451
N-[2-[2-(3-bromophenoxy)ethyl]-2-methylpentyl]cyclopropanamine
CID 63508914
2-[2-(3-bromophenoxy)ethyl]-2-methyl-N-propylpentan-1-amine
CID 63509767
2-[2-(3-bromophenoxy)ethyl]-2-methylbut-3-en-1-ol
CID 102641790

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenoxy)-3,4-dimethylhexan-3-amine?
The IUPAC name of 1-(3-bromophenoxy)-3,4-dimethylhexan-3-amine (CID 54971752) is 1-(3-bromophenoxy)-3,4-dimethylhexan-3-amine.
What is the SMILES notation for 1-(3-bromophenoxy)-3,4-dimethylhexan-3-amine?
The canonical SMILES for 1-(3-bromophenoxy)-3,4-dimethylhexan-3-amine is CCC(C)C(C)(N)CCOc1cccc(Br)c1.
What is the InChIKey of 1-(3-bromophenoxy)-3,4-dimethylhexan-3-amine?
The InChIKey is NVHTYIQTWMKUOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrNO/c1-4-11(2)14(3,16)8-9-17-13-7-5-6-12(15)10-13/h5-7,10-11H,4,8-9,16H2,1-3H3.
What are the key properties of 1-(3-bromophenoxy)-3,4-dimethylhexan-3-amine?
1-(3-bromophenoxy)-3,4-dimethylhexan-3-amine has a molecular weight of 300.24 g/mol, XLogP of 3.98, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenoxy)-3,4-dimethylhexan-3-amine is sourced from PubChem (CID 54971752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).