1-(3,5-dibromo-4-cycloheptyloxyphenyl)butan-2-amine

C17H25Br2NO — CID 107739935

IUPAC1-(3,5-dibromo-4-cycloheptyloxyphenyl)butan-2-amine
SMILESCCC(N)Cc1cc(Br)c(OC2CCCCCC2)c(Br)c1
InChIInChI=1S/C17H25Br2NO/c1-2-13(20)9-12-10-15(18)17(16(19)11-12)21-14-7-5-3-4-6-8-14/h10-11,13-14H,2-9,20H2,1H3
InChIKeyZTMIEJNOBONQQQ-UHFFFAOYSA-N
MW419.20 g/mol
LogP5.59
Rot. Bonds5

About 1-(3,5-dibromo-4-cycloheptyloxyphenyl)butan-2-amine

1-(3,5-dibromo-4-cycloheptyloxyphenyl)butan-2-amine (PubChem CID 107739935) has the molecular formula C17H25Br2NO and a molecular weight of 419.20 g/mol. Its IUPAC name is 1-(3,5-dibromo-4-cycloheptyloxyphenyl)butan-2-amine.

Molecular Properties

Compound Name1-(3,5-dibromo-4-cycloheptyloxyphenyl)butan-2-amine
PubChem CID107739935
Molecular FormulaC17H25Br2NO
Molecular Weight419.20 g/mol
Exact Mass417.03
IUPAC Name1-(3,5-dibromo-4-cycloheptyloxyphenyl)butan-2-amine
SMILESCCC(N)Cc1cc(Br)c(OC2CCCCCC2)c(Br)c1
InChIInChI=1S/C17H25Br2NO/c1-2-13(20)9-12-10-15(18)17(16(19)11-12)21-14-7-5-3-4-6-8-14/h10-11,13-14H,2-9,20H2,1H3
InChIKeyZTMIEJNOBONQQQ-UHFFFAOYSA-N
XLogP5.59
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.20
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[3-bromo-4-(cyclobutylmethoxy)-5-ethoxyphenyl]butan-2-amine
CID 65459083
1-[3,5-dibromo-4-(4-ethylcyclohexyl)oxyphenyl]propan-2-amine
CID 107739848
N-[(3,5-dibromo-4-cyclohexyloxyphenyl)methyl]propan-1-amine
CID 107742316
1-[3,5-dibromo-4-(difluoromethoxy)phenyl]butan-2-amine
CID 107739943
N-[(3,5-dibromo-4-cyclopentyloxyphenyl)methyl]cyclopropanamine
CID 107743553
1-[4-(1,1-dioxothiolan-3-yl)oxy-3,5-dimethylphenyl]butan-2-amine
CID 61057921
1-(4-cyclohex-2-en-1-yloxy-3,5-difluorophenyl)butan-2-amine
CID 114620705
1-(2-cyclohexyloxyphenyl)butan-2-amine
CID 54930577
1-[3,5-dibromo-4-[2-(2-methoxyethoxy)ethoxy]phenyl]butan-2-amine
CID 107740015
methyl 2-[4-(2-aminobutyl)-2,6-dibromophenoxy]acetate
CID 107740004
1-(3-bromo-2-cyclobutyloxy-5-fluorophenyl)propan-2-amine
CID 117486565
[3,5-dibromo-4-(2-ethylcyclohexyl)oxyphenyl]methanamine
CID 107741276

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dibromo-4-cycloheptyloxyphenyl)butan-2-amine?
The IUPAC name of 1-(3,5-dibromo-4-cycloheptyloxyphenyl)butan-2-amine (CID 107739935) is 1-(3,5-dibromo-4-cycloheptyloxyphenyl)butan-2-amine.
What is the SMILES notation for 1-(3,5-dibromo-4-cycloheptyloxyphenyl)butan-2-amine?
The canonical SMILES for 1-(3,5-dibromo-4-cycloheptyloxyphenyl)butan-2-amine is CCC(N)Cc1cc(Br)c(OC2CCCCCC2)c(Br)c1.
What is the InChIKey of 1-(3,5-dibromo-4-cycloheptyloxyphenyl)butan-2-amine?
The InChIKey is ZTMIEJNOBONQQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25Br2NO/c1-2-13(20)9-12-10-15(18)17(16(19)11-12)21-14-7-5-3-4-6-8-14/h10-11,13-14H,2-9,20H2,1H3.
What are the key properties of 1-(3,5-dibromo-4-cycloheptyloxyphenyl)butan-2-amine?
1-(3,5-dibromo-4-cycloheptyloxyphenyl)butan-2-amine has a molecular weight of 419.20 g/mol, XLogP of 5.59, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dibromo-4-cycloheptyloxyphenyl)butan-2-amine is sourced from PubChem (CID 107739935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).