N'-(4-bromo-2-nitrophenyl)-N,N-dimethyl-N'-(2-methylpropyl)ethane-1,2-diamine

C14H22BrN3O2 — CID 63462031

IUPACN'-(4-bromo-2-nitrophenyl)-N,N-dimethyl-N'-(2-methylpropyl)ethane-1,2-diamine
SMILESCC(C)CN(CCN(C)C)c1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C14H22BrN3O2/c1-11(2)10-17(8-7-16(3)4)13-6-5-12(15)9-14(13)18(19)20/h5-6,9,11H,7-8,10H2,1-4H3
InChIKeyNBYQMHPYUGMWFS-UHFFFAOYSA-N
MW344.25 g/mol
LogP3.38
Rot. Bonds7

About N'-(4-bromo-2-nitrophenyl)-N,N-dimethyl-N'-(2-methylpropyl)ethane-1,2-diamine

N'-(4-bromo-2-nitrophenyl)-N,N-dimethyl-N'-(2-methylpropyl)ethane-1,2-diamine (PubChem CID 63462031) has the molecular formula C14H22BrN3O2 and a molecular weight of 344.25 g/mol. Its IUPAC name is N'-(4-bromo-2-nitrophenyl)-N,N-dimethyl-N'-(2-methylpropyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN'-(4-bromo-2-nitrophenyl)-N,N-dimethyl-N'-(2-methylpropyl)ethane-1,2-diamine
PubChem CID63462031
Molecular FormulaC14H22BrN3O2
Molecular Weight344.25 g/mol
Exact Mass343.09
IUPAC NameN'-(4-bromo-2-nitrophenyl)-N,N-dimethyl-N'-(2-methylpropyl)ethane-1,2-diamine
SMILESCC(C)CN(CCN(C)C)c1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C14H22BrN3O2/c1-11(2)10-17(8-7-16(3)4)13-6-5-12(15)9-14(13)18(19)20/h5-6,9,11H,7-8,10H2,1-4H3
InChIKeyNBYQMHPYUGMWFS-UHFFFAOYSA-N
XLogP3.38
TPSA49.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.25
LogP ≤ 53.38
H-Bond Donors ≤ 50
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

4-bromo-N-(2-methoxypropyl)-N-(2-methylpropyl)-2-nitroaniline
CID 135171949
4-bromo-N-cyclopropyl-N-(2-methylpropyl)-2-nitroaniline
CID 63463503
4-bromo-N-methyl-N-(3-methylbutan-2-yl)-2-nitroaniline
CID 63463016
4-bromo-N,N-bis(2-methoxyethyl)-2-nitroaniline
CID 60647488
N-(4-bromo-2-nitrophenyl)-N-(2-methylpropyl)-1-oxothian-4-amine
CID 145351291
(2R)-2-(4-bromo-N-methyl-2-nitroanilino)propan-1-ol
CID 97020173
4-bromo-N-methyl-2-nitro-N-(2-phenylethyl)aniline
CID 65488505
4-bromo-N-(2-methoxyethyl)-2-nitro-N-propan-2-ylaniline
CID 82959767
2-(4-bromo-N-butyl-2-nitroanilino)ethanol
CID 61448290
3-[4-fluoro-N-(2-methylpropyl)-2-nitroanilino]propanenitrile
CID 54941341
N-(4-bromo-2-nitrophenyl)-N-methylnitrous amide
CID 131861820
4-bromo-N-(2,2-dimethylpropyl)-N-methyl-2-nitroaniline
CID 63463828

Frequently Asked Questions

What is the IUPAC name of N'-(4-bromo-2-nitrophenyl)-N,N-dimethyl-N'-(2-methylpropyl)ethane-1,2-diamine?
The IUPAC name of N'-(4-bromo-2-nitrophenyl)-N,N-dimethyl-N'-(2-methylpropyl)ethane-1,2-diamine (CID 63462031) is N'-(4-bromo-2-nitrophenyl)-N,N-dimethyl-N'-(2-methylpropyl)ethane-1,2-diamine.
What is the SMILES notation for N'-(4-bromo-2-nitrophenyl)-N,N-dimethyl-N'-(2-methylpropyl)ethane-1,2-diamine?
The canonical SMILES for N'-(4-bromo-2-nitrophenyl)-N,N-dimethyl-N'-(2-methylpropyl)ethane-1,2-diamine is CC(C)CN(CCN(C)C)c1ccc(Br)cc1[N+](=O)[O-].
What is the InChIKey of N'-(4-bromo-2-nitrophenyl)-N,N-dimethyl-N'-(2-methylpropyl)ethane-1,2-diamine?
The InChIKey is NBYQMHPYUGMWFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrN3O2/c1-11(2)10-17(8-7-16(3)4)13-6-5-12(15)9-14(13)18(19)20/h5-6,9,11H,7-8,10H2,1-4H3.
What are the key properties of N'-(4-bromo-2-nitrophenyl)-N,N-dimethyl-N'-(2-methylpropyl)ethane-1,2-diamine?
N'-(4-bromo-2-nitrophenyl)-N,N-dimethyl-N'-(2-methylpropyl)ethane-1,2-diamine has a molecular weight of 344.25 g/mol, XLogP of 3.38, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-bromo-2-nitrophenyl)-N,N-dimethyl-N'-(2-methylpropyl)ethane-1,2-diamine is sourced from PubChem (CID 63462031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).