[2-[(2-bromophenyl)methyl]-4-tert-butylcyclohexyl]methanamine

C18H28BrN — CID 81011627

IUPAC[2-[(2-bromophenyl)methyl]-4-tert-butylcyclohexyl]methanamine
SMILESCC(C)(C)C1CCC(CN)C(Cc2ccccc2Br)C1
InChIInChI=1S/C18H28BrN/c1-18(2,3)16-9-8-14(12-20)15(11-16)10-13-6-4-5-7-17(13)19/h4-7,14-16H,8-12,20H2,1-3H3
InChIKeyUMNNHRHUOIRIPA-UHFFFAOYSA-N
MW338.33 g/mol
LogP5.03
Rot. Bonds3

About [2-[(2-bromophenyl)methyl]-4-tert-butylcyclohexyl]methanamine

[2-[(2-bromophenyl)methyl]-4-tert-butylcyclohexyl]methanamine (PubChem CID 81011627) has the molecular formula C18H28BrN and a molecular weight of 338.33 g/mol. Its IUPAC name is [2-[(2-bromophenyl)methyl]-4-tert-butylcyclohexyl]methanamine.

Molecular Properties

Compound Name[2-[(2-bromophenyl)methyl]-4-tert-butylcyclohexyl]methanamine
PubChem CID81011627
Molecular FormulaC18H28BrN
Molecular Weight338.33 g/mol
Exact Mass337.14
IUPAC Name[2-[(2-bromophenyl)methyl]-4-tert-butylcyclohexyl]methanamine
SMILESCC(C)(C)C1CCC(CN)C(Cc2ccccc2Br)C1
InChIInChI=1S/C18H28BrN/c1-18(2,3)16-9-8-14(12-20)15(11-16)10-13-6-4-5-7-17(13)19/h4-7,14-16H,8-12,20H2,1-3H3
InChIKeyUMNNHRHUOIRIPA-UHFFFAOYSA-N
XLogP5.03
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.33
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of [2-[(2-bromophenyl)methyl]-4-tert-butylcyclohexyl]methanamine?
The IUPAC name of [2-[(2-bromophenyl)methyl]-4-tert-butylcyclohexyl]methanamine (CID 81011627) is [2-[(2-bromophenyl)methyl]-4-tert-butylcyclohexyl]methanamine.
What is the SMILES notation for [2-[(2-bromophenyl)methyl]-4-tert-butylcyclohexyl]methanamine?
The canonical SMILES for [2-[(2-bromophenyl)methyl]-4-tert-butylcyclohexyl]methanamine is CC(C)(C)C1CCC(CN)C(Cc2ccccc2Br)C1.
What is the InChIKey of [2-[(2-bromophenyl)methyl]-4-tert-butylcyclohexyl]methanamine?
The InChIKey is UMNNHRHUOIRIPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28BrN/c1-18(2,3)16-9-8-14(12-20)15(11-16)10-13-6-4-5-7-17(13)19/h4-7,14-16H,8-12,20H2,1-3H3.
What are the key properties of [2-[(2-bromophenyl)methyl]-4-tert-butylcyclohexyl]methanamine?
[2-[(2-bromophenyl)methyl]-4-tert-butylcyclohexyl]methanamine has a molecular weight of 338.33 g/mol, XLogP of 5.03, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-bromophenyl)methyl]-4-tert-butylcyclohexyl]methanamine is sourced from PubChem (CID 81011627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).