(1S)-1-(6-bromo-3,4-dimethoxy-2-nitrophenyl)ethane-1,2-diamine

C10H14BrN3O4 — CID 165352097

IUPAC(1S)-1-(6-bromo-3,4-dimethoxy-2-nitrophenyl)ethane-1,2-diamine
SMILESCOc1cc(Br)c([C@H](N)CN)c([N+](=O)[O-])c1OC
InChIInChI=1S/C10H14BrN3O4/c1-17-7-3-5(11)8(6(13)4-12)9(14(15)16)10(7)18-2/h3,6H,4,12-13H2,1-2H3/t6-/m1/s1
InChIKeyBUWMODAXCZFLJW-ZCFIWIBFSA-N
MW320.14 g/mol
LogP1.33
Rot. Bonds5

About (1S)-1-(6-bromo-3,4-dimethoxy-2-nitrophenyl)ethane-1,2-diamine

(1S)-1-(6-bromo-3,4-dimethoxy-2-nitrophenyl)ethane-1,2-diamine (PubChem CID 165352097) has the molecular formula C10H14BrN3O4 and a molecular weight of 320.14 g/mol. Its IUPAC name is (1S)-1-(6-bromo-3,4-dimethoxy-2-nitrophenyl)ethane-1,2-diamine.

Molecular Properties

Compound Name(1S)-1-(6-bromo-3,4-dimethoxy-2-nitrophenyl)ethane-1,2-diamine
PubChem CID165352097
Molecular FormulaC10H14BrN3O4
Molecular Weight320.14 g/mol
Exact Mass319.02
IUPAC Name(1S)-1-(6-bromo-3,4-dimethoxy-2-nitrophenyl)ethane-1,2-diamine
SMILESCOc1cc(Br)c([C@H](N)CN)c([N+](=O)[O-])c1OC
InChIInChI=1S/C10H14BrN3O4/c1-17-7-3-5(11)8(6(13)4-12)9(14(15)16)10(7)18-2/h3,6H,4,12-13H2,1-2H3/t6-/m1/s1
InChIKeyBUWMODAXCZFLJW-ZCFIWIBFSA-N
XLogP1.33
TPSA113.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.14
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

1-(3-bromo-4,5-dimethoxyphenyl)ethane-1,2-diamine
CID 170894695
(2R)-2-amino-2-(3-bromo-4,5-dimethoxy-2-nitrophenyl)ethanol
CID 66516371
2-(6-bromo-3,4-dimethoxy-2-methylphenyl)propan-1-amine
CID 117465253
(2R)-2-amino-2-(2-bromo-5,6-dimethoxy-3-nitrophenyl)ethanol
CID 66516358
1-bromo-3,4-dimethoxy-2-nitrobenzene
CID 66522885
(1S)-1-(3,4,5-trimethoxyphenyl)ethane-1,2-diamine;hydrochloride
CID 171199595
(1R)-1-(5-chloro-2,3-dimethoxyphenyl)ethane-1,2-diamine
CID 66518018
4-[(1S)-1,2-diaminoethyl]-2-methoxy-6-nitrophenol
CID 66518103
2-amino-1-(6-bromo-2-fluoro-3,4-dimethoxyphenyl)ethanol
CID 117474366
2-(1-aminopropan-2-yl)-6-bromo-3,4-dimethoxyphenol
CID 117468539
3-amino-3-(3-bromo-4,5-dimethoxyphenyl)propanoate
CID 22608489
2-amino-1-(3,4-dimethoxy-5-nitrophenyl)ethanol
CID 116987737

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(6-bromo-3,4-dimethoxy-2-nitrophenyl)ethane-1,2-diamine?
The IUPAC name of (1S)-1-(6-bromo-3,4-dimethoxy-2-nitrophenyl)ethane-1,2-diamine (CID 165352097) is (1S)-1-(6-bromo-3,4-dimethoxy-2-nitrophenyl)ethane-1,2-diamine.
What is the SMILES notation for (1S)-1-(6-bromo-3,4-dimethoxy-2-nitrophenyl)ethane-1,2-diamine?
The canonical SMILES for (1S)-1-(6-bromo-3,4-dimethoxy-2-nitrophenyl)ethane-1,2-diamine is COc1cc(Br)c([C@H](N)CN)c([N+](=O)[O-])c1OC.
What is the InChIKey of (1S)-1-(6-bromo-3,4-dimethoxy-2-nitrophenyl)ethane-1,2-diamine?
The InChIKey is BUWMODAXCZFLJW-ZCFIWIBFSA-N. The full InChI is InChI=1S/C10H14BrN3O4/c1-17-7-3-5(11)8(6(13)4-12)9(14(15)16)10(7)18-2/h3,6H,4,12-13H2,1-2H3/t6-/m1/s1.
What are the key properties of (1S)-1-(6-bromo-3,4-dimethoxy-2-nitrophenyl)ethane-1,2-diamine?
(1S)-1-(6-bromo-3,4-dimethoxy-2-nitrophenyl)ethane-1,2-diamine has a molecular weight of 320.14 g/mol, XLogP of 1.33, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(6-bromo-3,4-dimethoxy-2-nitrophenyl)ethane-1,2-diamine is sourced from PubChem (CID 165352097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).