2-N-(4-bromo-2-nitrophenyl)-3-methylbutane-1,2-diamine

C11H16BrN3O2 — CID 65192181

IUPAC2-N-(4-bromo-2-nitrophenyl)-3-methylbutane-1,2-diamine
SMILESCC(C)C(CN)Nc1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C11H16BrN3O2/c1-7(2)10(6-13)14-9-4-3-8(12)5-11(9)15(16)17/h3-5,7,10,14H,6,13H2,1-2H3
InChIKeyDEQRZNUJZJLJLB-UHFFFAOYSA-N
MW302.17 g/mol
LogP2.75
Rot. Bonds5

About 2-N-(4-bromo-2-nitrophenyl)-3-methylbutane-1,2-diamine

2-N-(4-bromo-2-nitrophenyl)-3-methylbutane-1,2-diamine (PubChem CID 65192181) has the molecular formula C11H16BrN3O2 and a molecular weight of 302.17 g/mol. Its IUPAC name is 2-N-(4-bromo-2-nitrophenyl)-3-methylbutane-1,2-diamine.

Molecular Properties

Compound Name2-N-(4-bromo-2-nitrophenyl)-3-methylbutane-1,2-diamine
PubChem CID65192181
Molecular FormulaC11H16BrN3O2
Molecular Weight302.17 g/mol
Exact Mass301.04
IUPAC Name2-N-(4-bromo-2-nitrophenyl)-3-methylbutane-1,2-diamine
SMILESCC(C)C(CN)Nc1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C11H16BrN3O2/c1-7(2)10(6-13)14-9-4-3-8(12)5-11(9)15(16)17/h3-5,7,10,14H,6,13H2,1-2H3
InChIKeyDEQRZNUJZJLJLB-UHFFFAOYSA-N
XLogP2.75
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.17
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-(4-bromo-2-nitrophenyl)-2-propan-2-ylpropane-1,3-diamine
CID 107441802
4-bromo-N-(2,6-dimethylheptan-4-yl)-2-nitroaniline
CID 43746544
(2S)-2-(4-bromo-2-nitroanilino)-3-methylbutanoic acid
CID 93310217
4-bromo-N-(1-ethylsulfonylpropan-2-yl)-2-nitroaniline
CID 115625334
4-bromo-N-[1-(4-methylphenyl)ethyl]-2-nitroaniline
CID 43746616
3-[(1-amino-3-methylbutan-2-yl)amino]-4-nitrobenzamide
CID 82994831
5-[1-(4-bromo-2-nitroanilino)ethyl]benzene-1,3-diol
CID 107705938
2-[1-(4-bromo-2-nitroanilino)ethyl]benzene-1,4-diamine;hydrochloride
CID 22662352
2-amino-N-(4-bromo-2-nitrophenyl)propanamide
CID 43711578
2-N-(2,4-dinitrophenyl)propane-1,2-diamine
CID 63733385
2-N-(3-iodo-4-nitrophenyl)-3-methylbutane-1,2-diamine
CID 106493472
4-bromo-N-(1-morpholin-4-ylpropan-2-yl)-2-nitroaniline
CID 60964780

Frequently Asked Questions

What is the IUPAC name of 2-N-(4-bromo-2-nitrophenyl)-3-methylbutane-1,2-diamine?
The IUPAC name of 2-N-(4-bromo-2-nitrophenyl)-3-methylbutane-1,2-diamine (CID 65192181) is 2-N-(4-bromo-2-nitrophenyl)-3-methylbutane-1,2-diamine.
What is the SMILES notation for 2-N-(4-bromo-2-nitrophenyl)-3-methylbutane-1,2-diamine?
The canonical SMILES for 2-N-(4-bromo-2-nitrophenyl)-3-methylbutane-1,2-diamine is CC(C)C(CN)Nc1ccc(Br)cc1[N+](=O)[O-].
What is the InChIKey of 2-N-(4-bromo-2-nitrophenyl)-3-methylbutane-1,2-diamine?
The InChIKey is DEQRZNUJZJLJLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrN3O2/c1-7(2)10(6-13)14-9-4-3-8(12)5-11(9)15(16)17/h3-5,7,10,14H,6,13H2,1-2H3.
What are the key properties of 2-N-(4-bromo-2-nitrophenyl)-3-methylbutane-1,2-diamine?
2-N-(4-bromo-2-nitrophenyl)-3-methylbutane-1,2-diamine has a molecular weight of 302.17 g/mol, XLogP of 2.75, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(4-bromo-2-nitrophenyl)-3-methylbutane-1,2-diamine is sourced from PubChem (CID 65192181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).