3-bromo-2-N-tert-butylbenzene-1,2-diamine

C10H15BrN2 — CID 10490397

IUPAC3-bromo-2-N-tert-butylbenzene-1,2-diamine
SMILESCC(C)(C)Nc1c(N)cccc1Br
InChIInChI=1S/C10H15BrN2/c1-10(2,3)13-9-7(11)5-4-6-8(9)12/h4-6,13H,12H2,1-3H3
InChIKeyJQWBECZIKOABSD-UHFFFAOYSA-N
MW243.15 g/mol
LogP3.24
Rot. Bonds1

About 3-bromo-2-N-tert-butylbenzene-1,2-diamine

3-bromo-2-N-tert-butylbenzene-1,2-diamine (PubChem CID 10490397) has the molecular formula C10H15BrN2 and a molecular weight of 243.15 g/mol. Its IUPAC name is 3-bromo-2-N-tert-butylbenzene-1,2-diamine.

Molecular Properties

Compound Name3-bromo-2-N-tert-butylbenzene-1,2-diamine
PubChem CID10490397
Molecular FormulaC10H15BrN2
Molecular Weight243.15 g/mol
Exact Mass242.04
IUPAC Name3-bromo-2-N-tert-butylbenzene-1,2-diamine
SMILESCC(C)(C)Nc1c(N)cccc1Br
InChIInChI=1S/C10H15BrN2/c1-10(2,3)13-9-7(11)5-4-6-8(9)12/h4-6,13H,12H2,1-3H3
InChIKeyJQWBECZIKOABSD-UHFFFAOYSA-N
XLogP3.24
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.15
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-N-tert-butylbenzene-1,2-diamine?
The IUPAC name of 3-bromo-2-N-tert-butylbenzene-1,2-diamine (CID 10490397) is 3-bromo-2-N-tert-butylbenzene-1,2-diamine.
What is the SMILES notation for 3-bromo-2-N-tert-butylbenzene-1,2-diamine?
The canonical SMILES for 3-bromo-2-N-tert-butylbenzene-1,2-diamine is CC(C)(C)Nc1c(N)cccc1Br.
What is the InChIKey of 3-bromo-2-N-tert-butylbenzene-1,2-diamine?
The InChIKey is JQWBECZIKOABSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15BrN2/c1-10(2,3)13-9-7(11)5-4-6-8(9)12/h4-6,13H,12H2,1-3H3.
What are the key properties of 3-bromo-2-N-tert-butylbenzene-1,2-diamine?
3-bromo-2-N-tert-butylbenzene-1,2-diamine has a molecular weight of 243.15 g/mol, XLogP of 3.24, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-N-tert-butylbenzene-1,2-diamine is sourced from PubChem (CID 10490397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).