N-[1-(aminomethyl)-4-tert-butylcyclohexyl]-4-bromoaniline

C17H27BrN2 — CID 65385986

IUPACN-[1-(aminomethyl)-4-tert-butylcyclohexyl]-4-bromoaniline
SMILESCC(C)(C)C1CCC(CN)(Nc2ccc(Br)cc2)CC1
InChIInChI=1S/C17H27BrN2/c1-16(2,3)13-8-10-17(12-19,11-9-13)20-15-6-4-14(18)5-7-15/h4-7,13,20H,8-12,19H2,1-3H3
InChIKeyZLFNTHOFIDCIPP-UHFFFAOYSA-N
MW339.32 g/mol
LogP4.79
Rot. Bonds3

About N-[1-(aminomethyl)-4-tert-butylcyclohexyl]-4-bromoaniline

N-[1-(aminomethyl)-4-tert-butylcyclohexyl]-4-bromoaniline (PubChem CID 65385986) has the molecular formula C17H27BrN2 and a molecular weight of 339.32 g/mol. Its IUPAC name is N-[1-(aminomethyl)-4-tert-butylcyclohexyl]-4-bromoaniline.

Molecular Properties

Compound NameN-[1-(aminomethyl)-4-tert-butylcyclohexyl]-4-bromoaniline
PubChem CID65385986
Molecular FormulaC17H27BrN2
Molecular Weight339.32 g/mol
Exact Mass338.14
IUPAC NameN-[1-(aminomethyl)-4-tert-butylcyclohexyl]-4-bromoaniline
SMILESCC(C)(C)C1CCC(CN)(Nc2ccc(Br)cc2)CC1
InChIInChI=1S/C17H27BrN2/c1-16(2,3)13-8-10-17(12-19,11-9-13)20-15-6-4-14(18)5-7-15/h4-7,13,20H,8-12,19H2,1-3H3
InChIKeyZLFNTHOFIDCIPP-UHFFFAOYSA-N
XLogP4.79
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 ≤ 54.79
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-tert-butylcyclohexyl]-4-bromoaniline?
The IUPAC name of N-[1-(aminomethyl)-4-tert-butylcyclohexyl]-4-bromoaniline (CID 65385986) is N-[1-(aminomethyl)-4-tert-butylcyclohexyl]-4-bromoaniline.
What is the SMILES notation for N-[1-(aminomethyl)-4-tert-butylcyclohexyl]-4-bromoaniline?
The canonical SMILES for N-[1-(aminomethyl)-4-tert-butylcyclohexyl]-4-bromoaniline is CC(C)(C)C1CCC(CN)(Nc2ccc(Br)cc2)CC1.
What is the InChIKey of N-[1-(aminomethyl)-4-tert-butylcyclohexyl]-4-bromoaniline?
The InChIKey is ZLFNTHOFIDCIPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27BrN2/c1-16(2,3)13-8-10-17(12-19,11-9-13)20-15-6-4-14(18)5-7-15/h4-7,13,20H,8-12,19H2,1-3H3.
What are the key properties of N-[1-(aminomethyl)-4-tert-butylcyclohexyl]-4-bromoaniline?
N-[1-(aminomethyl)-4-tert-butylcyclohexyl]-4-bromoaniline has a molecular weight of 339.32 g/mol, XLogP of 4.79, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(aminomethyl)-4-tert-butylcyclohexyl]-4-bromoaniline is sourced from PubChem (CID 65385986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).