1-[3-bromo-4-(4-methylcyclohexyl)oxyphenyl]propan-2-amine

C16H24BrNO — CID 64775881

IUPAC1-[3-bromo-4-(4-methylcyclohexyl)oxyphenyl]propan-2-amine
SMILESCC(N)Cc1ccc(OC2CCC(C)CC2)c(Br)c1
InChIInChI=1S/C16H24BrNO/c1-11-3-6-14(7-4-11)19-16-8-5-13(9-12(2)18)10-15(16)17/h5,8,10-12,14H,3-4,6-7,9,18H2,1-2H3
InChIKeyRHWUSOOSZJTYLI-UHFFFAOYSA-N
MW326.28 g/mol
LogP4.30
Rot. Bonds4

About 1-[3-bromo-4-(4-methylcyclohexyl)oxyphenyl]propan-2-amine

1-[3-bromo-4-(4-methylcyclohexyl)oxyphenyl]propan-2-amine (PubChem CID 64775881) has the molecular formula C16H24BrNO and a molecular weight of 326.28 g/mol. Its IUPAC name is 1-[3-bromo-4-(4-methylcyclohexyl)oxyphenyl]propan-2-amine.

Molecular Properties

Compound Name1-[3-bromo-4-(4-methylcyclohexyl)oxyphenyl]propan-2-amine
PubChem CID64775881
Molecular FormulaC16H24BrNO
Molecular Weight326.28 g/mol
Exact Mass325.10
IUPAC Name1-[3-bromo-4-(4-methylcyclohexyl)oxyphenyl]propan-2-amine
SMILESCC(N)Cc1ccc(OC2CCC(C)CC2)c(Br)c1
InChIInChI=1S/C16H24BrNO/c1-11-3-6-14(7-4-11)19-16-8-5-13(9-12(2)18)10-15(16)17/h5,8,10-12,14H,3-4,6-7,9,18H2,1-2H3
InChIKeyRHWUSOOSZJTYLI-UHFFFAOYSA-N
XLogP4.30
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.28
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[3-bromo-4-(4-methylcyclohexyl)oxyphenyl]propan-2-amine?
The IUPAC name of 1-[3-bromo-4-(4-methylcyclohexyl)oxyphenyl]propan-2-amine (CID 64775881) is 1-[3-bromo-4-(4-methylcyclohexyl)oxyphenyl]propan-2-amine.
What is the SMILES notation for 1-[3-bromo-4-(4-methylcyclohexyl)oxyphenyl]propan-2-amine?
The canonical SMILES for 1-[3-bromo-4-(4-methylcyclohexyl)oxyphenyl]propan-2-amine is CC(N)Cc1ccc(OC2CCC(C)CC2)c(Br)c1.
What is the InChIKey of 1-[3-bromo-4-(4-methylcyclohexyl)oxyphenyl]propan-2-amine?
The InChIKey is RHWUSOOSZJTYLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrNO/c1-11-3-6-14(7-4-11)19-16-8-5-13(9-12(2)18)10-15(16)17/h5,8,10-12,14H,3-4,6-7,9,18H2,1-2H3.
What are the key properties of 1-[3-bromo-4-(4-methylcyclohexyl)oxyphenyl]propan-2-amine?
1-[3-bromo-4-(4-methylcyclohexyl)oxyphenyl]propan-2-amine has a molecular weight of 326.28 g/mol, XLogP of 4.30, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-bromo-4-(4-methylcyclohexyl)oxyphenyl]propan-2-amine is sourced from PubChem (CID 64775881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).