4-tert-butyl-N-(2,5-dibromophenyl)cycloheptan-1-amine

C17H25Br2N — CID 65090161

IUPAC4-tert-butyl-N-(2,5-dibromophenyl)cycloheptan-1-amine
SMILESCC(C)(C)C1CCCC(Nc2cc(Br)ccc2Br)CC1
InChIInChI=1S/C17H25Br2N/c1-17(2,3)12-5-4-6-14(9-7-12)20-16-11-13(18)8-10-15(16)19/h8,10-12,14,20H,4-7,9H2,1-3H3
InChIKeyPJLHFNFAFSNCDT-UHFFFAOYSA-N
MW403.20 g/mol
LogP6.62
Rot. Bonds2

About 4-tert-butyl-N-(2,5-dibromophenyl)cycloheptan-1-amine

4-tert-butyl-N-(2,5-dibromophenyl)cycloheptan-1-amine (PubChem CID 65090161) has the molecular formula C17H25Br2N and a molecular weight of 403.20 g/mol. Its IUPAC name is 4-tert-butyl-N-(2,5-dibromophenyl)cycloheptan-1-amine.

Molecular Properties

Compound Name4-tert-butyl-N-(2,5-dibromophenyl)cycloheptan-1-amine
PubChem CID65090161
Molecular FormulaC17H25Br2N
Molecular Weight403.20 g/mol
Exact Mass401.04
IUPAC Name4-tert-butyl-N-(2,5-dibromophenyl)cycloheptan-1-amine
SMILESCC(C)(C)C1CCCC(Nc2cc(Br)ccc2Br)CC1
InChIInChI=1S/C17H25Br2N/c1-17(2,3)12-5-4-6-14(9-7-12)20-16-11-13(18)8-10-15(16)19/h8,10-12,14,20H,4-7,9H2,1-3H3
InChIKeyPJLHFNFAFSNCDT-UHFFFAOYSA-N
XLogP6.62
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.20
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-N-(2,5-dibromophenyl)cyclohexane-1,3-diamine
CID 79458952
tert-butyl N-[4-(2,5-dibromoanilino)cyclohexyl]carbamate
CID 103715445
3-bromo-N-(4-tert-butylcyclohexyl)aniline
CID 28546222
4-tert-butyl-N-(2,3,4-trifluorophenyl)cycloheptan-1-amine
CID 65090950
N-(2-bromo-4,6-difluorophenyl)-4-tert-butylcycloheptan-1-amine
CID 65089523
4-tert-butyl-N-phenylcycloheptan-1-amine
CID 65090391
N-(2,4-dibromophenyl)-4-methylcycloheptan-1-amine
CID 65080810
N-[(1S)-1-(4-bromophenyl)ethyl]-4-tert-butylcycloheptan-1-amine
CID 81356835
4-tert-butyl-N-(2,3-difluorophenyl)cycloheptan-1-amine
CID 65089879
2-bromo-N-cyclobutyl-5-fluoroaniline
CID 107633201
2,5-dibromo-N-(3-ethylcyclopentyl)aniline
CID 64501925
4-tert-butyl-N-(3-fluoro-2-methylphenyl)cycloheptan-1-amine
CID 65089978

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-(2,5-dibromophenyl)cycloheptan-1-amine?
The IUPAC name of 4-tert-butyl-N-(2,5-dibromophenyl)cycloheptan-1-amine (CID 65090161) is 4-tert-butyl-N-(2,5-dibromophenyl)cycloheptan-1-amine.
What is the SMILES notation for 4-tert-butyl-N-(2,5-dibromophenyl)cycloheptan-1-amine?
The canonical SMILES for 4-tert-butyl-N-(2,5-dibromophenyl)cycloheptan-1-amine is CC(C)(C)C1CCCC(Nc2cc(Br)ccc2Br)CC1.
What is the InChIKey of 4-tert-butyl-N-(2,5-dibromophenyl)cycloheptan-1-amine?
The InChIKey is PJLHFNFAFSNCDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25Br2N/c1-17(2,3)12-5-4-6-14(9-7-12)20-16-11-13(18)8-10-15(16)19/h8,10-12,14,20H,4-7,9H2,1-3H3.
What are the key properties of 4-tert-butyl-N-(2,5-dibromophenyl)cycloheptan-1-amine?
4-tert-butyl-N-(2,5-dibromophenyl)cycloheptan-1-amine has a molecular weight of 403.20 g/mol, XLogP of 6.62, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-(2,5-dibromophenyl)cycloheptan-1-amine is sourced from PubChem (CID 65090161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).