1-(3-bromo-2-fluorophenyl)-2-methoxy-3,3-dimethyl-N-propylbutan-1-amine

C16H25BrFNO — CID 106646130

IUPAC1-(3-bromo-2-fluorophenyl)-2-methoxy-3,3-dimethyl-N-propylbutan-1-amine
SMILESCCCNC(c1cccc(Br)c1F)C(OC)C(C)(C)C
InChIInChI=1S/C16H25BrFNO/c1-6-10-19-14(15(20-5)16(2,3)4)11-8-7-9-12(17)13(11)18/h7-9,14-15,19H,6,10H2,1-5H3
InChIKeyBSEKTHMMCFRTLG-UHFFFAOYSA-N
MW346.28 g/mol
LogP4.69
Rot. Bonds6

About 1-(3-bromo-2-fluorophenyl)-2-methoxy-3,3-dimethyl-N-propylbutan-1-amine

1-(3-bromo-2-fluorophenyl)-2-methoxy-3,3-dimethyl-N-propylbutan-1-amine (PubChem CID 106646130) has the molecular formula C16H25BrFNO and a molecular weight of 346.28 g/mol. Its IUPAC name is 1-(3-bromo-2-fluorophenyl)-2-methoxy-3,3-dimethyl-N-propylbutan-1-amine.

Molecular Properties

Compound Name1-(3-bromo-2-fluorophenyl)-2-methoxy-3,3-dimethyl-N-propylbutan-1-amine
PubChem CID106646130
Molecular FormulaC16H25BrFNO
Molecular Weight346.28 g/mol
Exact Mass345.11
IUPAC Name1-(3-bromo-2-fluorophenyl)-2-methoxy-3,3-dimethyl-N-propylbutan-1-amine
SMILESCCCNC(c1cccc(Br)c1F)C(OC)C(C)(C)C
InChIInChI=1S/C16H25BrFNO/c1-6-10-19-14(15(20-5)16(2,3)4)11-8-7-9-12(17)13(11)18/h7-9,14-15,19H,6,10H2,1-5H3
InChIKeyBSEKTHMMCFRTLG-UHFFFAOYSA-N
XLogP4.69
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.28
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-bromo-2-fluorophenyl)-2-methoxy-2-methyl-N-propylpropan-1-amine
CID 106645853
N-[(3-bromo-2-fluorophenyl)-(2-methoxyphenyl)methyl]propan-1-amine
CID 106645250
N-[(3-bromo-2-fluorophenyl)-(2-bromophenyl)methyl]propan-1-amine
CID 106645447
N-[(3-bromo-2-fluorophenyl)-(2-methoxy-3-pyridinyl)methyl]propan-1-amine
CID 106648080
1-(3-bromo-2-fluorophenyl)-N-propylpentan-1-amine
CID 106645856
N-[(2-bromo-6-fluorophenyl)-(3-bromo-2-fluorophenyl)methyl]propan-1-amine
CID 106646205
N-[(3-bromo-2-fluorophenyl)-(5-fluoro-2-methylphenyl)methyl]propan-1-amine
CID 106645482
N-[(3-bromo-2-fluorophenyl)-thiophen-2-ylmethyl]propan-1-amine
CID 106645278
N-[1-(3-bromo-2-fluorophenyl)-2-(4-fluorophenyl)ethyl]propan-1-amine
CID 106645345
1-(3-bromo-2-fluorophenyl)-3-methyl-N-propylhexan-1-amine
CID 107952811
N-[(3-bromo-2-fluorophenyl)-(3-methyl-4-pyridinyl)methyl]propan-1-amine
CID 106646023
N-[(3-bromo-2-fluorophenyl)-(3-bromothiophen-2-yl)methyl]propan-1-amine
CID 106647972

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2-fluorophenyl)-2-methoxy-3,3-dimethyl-N-propylbutan-1-amine?
The IUPAC name of 1-(3-bromo-2-fluorophenyl)-2-methoxy-3,3-dimethyl-N-propylbutan-1-amine (CID 106646130) is 1-(3-bromo-2-fluorophenyl)-2-methoxy-3,3-dimethyl-N-propylbutan-1-amine.
What is the SMILES notation for 1-(3-bromo-2-fluorophenyl)-2-methoxy-3,3-dimethyl-N-propylbutan-1-amine?
The canonical SMILES for 1-(3-bromo-2-fluorophenyl)-2-methoxy-3,3-dimethyl-N-propylbutan-1-amine is CCCNC(c1cccc(Br)c1F)C(OC)C(C)(C)C.
What is the InChIKey of 1-(3-bromo-2-fluorophenyl)-2-methoxy-3,3-dimethyl-N-propylbutan-1-amine?
The InChIKey is BSEKTHMMCFRTLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25BrFNO/c1-6-10-19-14(15(20-5)16(2,3)4)11-8-7-9-12(17)13(11)18/h7-9,14-15,19H,6,10H2,1-5H3.
What are the key properties of 1-(3-bromo-2-fluorophenyl)-2-methoxy-3,3-dimethyl-N-propylbutan-1-amine?
1-(3-bromo-2-fluorophenyl)-2-methoxy-3,3-dimethyl-N-propylbutan-1-amine has a molecular weight of 346.28 g/mol, XLogP of 4.69, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-2-fluorophenyl)-2-methoxy-3,3-dimethyl-N-propylbutan-1-amine is sourced from PubChem (CID 106646130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).