4-[(3-bromo-4-methoxyphenyl)methylidene]cyclohexan-1-amine

C14H18BrNO — CID 79880419

IUPAC4-[(3-bromo-4-methoxyphenyl)methylidene]cyclohexan-1-amine
SMILESCOc1ccc(C=C2CCC(N)CC2)cc1Br
InChIInChI=1S/C14H18BrNO/c1-17-14-7-4-11(9-13(14)15)8-10-2-5-12(16)6-3-10/h4,7-9,12H,2-3,5-6,16H2,1H3/b10-8-
InChIKeyBXQURSJJOSVRTA-NTMALXAHSA-N
MW296.21 g/mol
LogP3.74
Rot. Bonds2

About 4-[(3-bromo-4-methoxyphenyl)methylidene]cyclohexan-1-amine

4-[(3-bromo-4-methoxyphenyl)methylidene]cyclohexan-1-amine (PubChem CID 79880419) has the molecular formula C14H18BrNO and a molecular weight of 296.21 g/mol. Its IUPAC name is 4-[(3-bromo-4-methoxyphenyl)methylidene]cyclohexan-1-amine.

Molecular Properties

Compound Name4-[(3-bromo-4-methoxyphenyl)methylidene]cyclohexan-1-amine
PubChem CID79880419
Molecular FormulaC14H18BrNO
Molecular Weight296.21 g/mol
Exact Mass295.06
IUPAC Name4-[(3-bromo-4-methoxyphenyl)methylidene]cyclohexan-1-amine
SMILESCOc1ccc(C=C2CCC(N)CC2)cc1Br
InChIInChI=1S/C14H18BrNO/c1-17-14-7-4-11(9-13(14)15)8-10-2-5-12(16)6-3-10/h4,7-9,12H,2-3,5-6,16H2,1H3/b10-8-
InChIKeyBXQURSJJOSVRTA-NTMALXAHSA-N
XLogP3.74
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.21
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromo-4-methoxyphenyl)methylidene]cyclohexan-1-amine?
The IUPAC name of 4-[(3-bromo-4-methoxyphenyl)methylidene]cyclohexan-1-amine (CID 79880419) is 4-[(3-bromo-4-methoxyphenyl)methylidene]cyclohexan-1-amine.
What is the SMILES notation for 4-[(3-bromo-4-methoxyphenyl)methylidene]cyclohexan-1-amine?
The canonical SMILES for 4-[(3-bromo-4-methoxyphenyl)methylidene]cyclohexan-1-amine is COc1ccc(C=C2CCC(N)CC2)cc1Br.
What is the InChIKey of 4-[(3-bromo-4-methoxyphenyl)methylidene]cyclohexan-1-amine?
The InChIKey is BXQURSJJOSVRTA-NTMALXAHSA-N. The full InChI is InChI=1S/C14H18BrNO/c1-17-14-7-4-11(9-13(14)15)8-10-2-5-12(16)6-3-10/h4,7-9,12H,2-3,5-6,16H2,1H3/b10-8-.
What are the key properties of 4-[(3-bromo-4-methoxyphenyl)methylidene]cyclohexan-1-amine?
4-[(3-bromo-4-methoxyphenyl)methylidene]cyclohexan-1-amine has a molecular weight of 296.21 g/mol, XLogP of 3.74, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-bromo-4-methoxyphenyl)methylidene]cyclohexan-1-amine is sourced from PubChem (CID 79880419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).