N-[1-(aminomethyl)-3,3,5-trimethylcyclohexyl]-3-bromo-5-methylaniline

C17H27BrN2 — CID 107582845

IUPACN-[1-(aminomethyl)-3,3,5-trimethylcyclohexyl]-3-bromo-5-methylaniline
SMILESCc1cc(Br)cc(NC2(CN)CC(C)CC(C)(C)C2)c1
InChIInChI=1S/C17H27BrN2/c1-12-5-14(18)7-15(6-12)20-17(11-19)9-13(2)8-16(3,4)10-17/h5-7,13,20H,8-11,19H2,1-4H3
InChIKeyGODNPEVUWPSPNZ-UHFFFAOYSA-N
MW339.32 g/mol
LogP4.71
Rot. Bonds3

About N-[1-(aminomethyl)-3,3,5-trimethylcyclohexyl]-3-bromo-5-methylaniline

N-[1-(aminomethyl)-3,3,5-trimethylcyclohexyl]-3-bromo-5-methylaniline (PubChem CID 107582845) has the molecular formula C17H27BrN2 and a molecular weight of 339.32 g/mol. Its IUPAC name is N-[1-(aminomethyl)-3,3,5-trimethylcyclohexyl]-3-bromo-5-methylaniline.

Molecular Properties

Compound NameN-[1-(aminomethyl)-3,3,5-trimethylcyclohexyl]-3-bromo-5-methylaniline
PubChem CID107582845
Molecular FormulaC17H27BrN2
Molecular Weight339.32 g/mol
Exact Mass338.14
IUPAC NameN-[1-(aminomethyl)-3,3,5-trimethylcyclohexyl]-3-bromo-5-methylaniline
SMILESCc1cc(Br)cc(NC2(CN)CC(C)CC(C)(C)C2)c1
InChIInChI=1S/C17H27BrN2/c1-12-5-14(18)7-15(6-12)20-17(11-19)9-13(2)8-16(3,4)10-17/h5-7,13,20H,8-11,19H2,1-4H3
InChIKeyGODNPEVUWPSPNZ-UHFFFAOYSA-N
XLogP4.71
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
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)-3,3,5-trimethylcyclohexyl]-3-bromo-5-methylaniline?
The IUPAC name of N-[1-(aminomethyl)-3,3,5-trimethylcyclohexyl]-3-bromo-5-methylaniline (CID 107582845) is N-[1-(aminomethyl)-3,3,5-trimethylcyclohexyl]-3-bromo-5-methylaniline.
What is the SMILES notation for N-[1-(aminomethyl)-3,3,5-trimethylcyclohexyl]-3-bromo-5-methylaniline?
The canonical SMILES for N-[1-(aminomethyl)-3,3,5-trimethylcyclohexyl]-3-bromo-5-methylaniline is Cc1cc(Br)cc(NC2(CN)CC(C)CC(C)(C)C2)c1.
What is the InChIKey of N-[1-(aminomethyl)-3,3,5-trimethylcyclohexyl]-3-bromo-5-methylaniline?
The InChIKey is GODNPEVUWPSPNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27BrN2/c1-12-5-14(18)7-15(6-12)20-17(11-19)9-13(2)8-16(3,4)10-17/h5-7,13,20H,8-11,19H2,1-4H3.
What are the key properties of N-[1-(aminomethyl)-3,3,5-trimethylcyclohexyl]-3-bromo-5-methylaniline?
N-[1-(aminomethyl)-3,3,5-trimethylcyclohexyl]-3-bromo-5-methylaniline has a molecular weight of 339.32 g/mol, XLogP of 4.71, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(aminomethyl)-3,3,5-trimethylcyclohexyl]-3-bromo-5-methylaniline is sourced from PubChem (CID 107582845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).