N-[1-(aminomethyl)-4-propan-2-ylcyclohexyl]-2-bromo-5-methylaniline

C17H27BrN2 — CID 82757523

IUPACN-[1-(aminomethyl)-4-propan-2-ylcyclohexyl]-2-bromo-5-methylaniline
SMILESCc1ccc(Br)c(NC2(CN)CCC(C(C)C)CC2)c1
InChIInChI=1S/C17H27BrN2/c1-12(2)14-6-8-17(11-19,9-7-14)20-16-10-13(3)4-5-15(16)18/h4-5,10,12,14,20H,6-9,11,19H2,1-3H3
InChIKeyUNTRQSQATYXNGF-UHFFFAOYSA-N
MW339.32 g/mol
LogP4.71
Rot. Bonds4

About N-[1-(aminomethyl)-4-propan-2-ylcyclohexyl]-2-bromo-5-methylaniline

N-[1-(aminomethyl)-4-propan-2-ylcyclohexyl]-2-bromo-5-methylaniline (PubChem CID 82757523) has the molecular formula C17H27BrN2 and a molecular weight of 339.32 g/mol. Its IUPAC name is N-[1-(aminomethyl)-4-propan-2-ylcyclohexyl]-2-bromo-5-methylaniline.

Molecular Properties

Compound NameN-[1-(aminomethyl)-4-propan-2-ylcyclohexyl]-2-bromo-5-methylaniline
PubChem CID82757523
Molecular FormulaC17H27BrN2
Molecular Weight339.32 g/mol
Exact Mass338.14
IUPAC NameN-[1-(aminomethyl)-4-propan-2-ylcyclohexyl]-2-bromo-5-methylaniline
SMILESCc1ccc(Br)c(NC2(CN)CCC(C(C)C)CC2)c1
InChIInChI=1S/C17H27BrN2/c1-12(2)14-6-8-17(11-19,9-7-14)20-16-10-13(3)4-5-15(16)18/h4-5,10,12,14,20H,6-9,11,19H2,1-3H3
InChIKeyUNTRQSQATYXNGF-UHFFFAOYSA-N
XLogP4.71
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.32
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[1-(aminomethyl)-4-propan-2-ylcyclohexyl]-2-bromo-5-methylaniline?
The IUPAC name of N-[1-(aminomethyl)-4-propan-2-ylcyclohexyl]-2-bromo-5-methylaniline (CID 82757523) is N-[1-(aminomethyl)-4-propan-2-ylcyclohexyl]-2-bromo-5-methylaniline.
What is the SMILES notation for N-[1-(aminomethyl)-4-propan-2-ylcyclohexyl]-2-bromo-5-methylaniline?
The canonical SMILES for N-[1-(aminomethyl)-4-propan-2-ylcyclohexyl]-2-bromo-5-methylaniline is Cc1ccc(Br)c(NC2(CN)CCC(C(C)C)CC2)c1.
What is the InChIKey of N-[1-(aminomethyl)-4-propan-2-ylcyclohexyl]-2-bromo-5-methylaniline?
The InChIKey is UNTRQSQATYXNGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27BrN2/c1-12(2)14-6-8-17(11-19,9-7-14)20-16-10-13(3)4-5-15(16)18/h4-5,10,12,14,20H,6-9,11,19H2,1-3H3.
What are the key properties of N-[1-(aminomethyl)-4-propan-2-ylcyclohexyl]-2-bromo-5-methylaniline?
N-[1-(aminomethyl)-4-propan-2-ylcyclohexyl]-2-bromo-5-methylaniline has a molecular weight of 339.32 g/mol, XLogP of 4.71, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(aminomethyl)-4-propan-2-ylcyclohexyl]-2-bromo-5-methylaniline is sourced from PubChem (CID 82757523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).