N'-(4-bromo-2-nitrophenyl)-2-propan-2-ylpropane-1,3-diamine

C12H18BrN3O2 — CID 107441802

IUPACN'-(4-bromo-2-nitrophenyl)-2-propan-2-ylpropane-1,3-diamine
SMILESCC(C)C(CN)CNc1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C12H18BrN3O2/c1-8(2)9(6-14)7-15-11-4-3-10(13)5-12(11)16(17)18/h3-5,8-9,15H,6-7,14H2,1-2H3
InChIKeyMTWNCKCOPPRDKT-UHFFFAOYSA-N
MW316.20 g/mol
LogP3.00
Rot. Bonds6

About N'-(4-bromo-2-nitrophenyl)-2-propan-2-ylpropane-1,3-diamine

N'-(4-bromo-2-nitrophenyl)-2-propan-2-ylpropane-1,3-diamine (PubChem CID 107441802) has the molecular formula C12H18BrN3O2 and a molecular weight of 316.20 g/mol. Its IUPAC name is N'-(4-bromo-2-nitrophenyl)-2-propan-2-ylpropane-1,3-diamine.

Molecular Properties

Compound NameN'-(4-bromo-2-nitrophenyl)-2-propan-2-ylpropane-1,3-diamine
PubChem CID107441802
Molecular FormulaC12H18BrN3O2
Molecular Weight316.20 g/mol
Exact Mass315.06
IUPAC NameN'-(4-bromo-2-nitrophenyl)-2-propan-2-ylpropane-1,3-diamine
SMILESCC(C)C(CN)CNc1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C12H18BrN3O2/c1-8(2)9(6-14)7-15-11-4-3-10(13)5-12(11)16(17)18/h3-5,8-9,15H,6-7,14H2,1-2H3
InChIKeyMTWNCKCOPPRDKT-UHFFFAOYSA-N
XLogP3.00
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.20
LogP ≤ 53.00
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

2-N-(4-bromo-2-nitrophenyl)-3-methylbutane-1,2-diamine
CID 65192181
2-[(4-bromo-2-nitroanilino)methyl]pentanoic acid
CID 65223967
2-(4-bromo-2-nitroanilino)ethanesulfonamide
CID 43552407
4-bromo-N-(2,6-dimethylheptan-4-yl)-2-nitroaniline
CID 43746544
3-(4-bromo-2-nitroanilino)-2,2-dimethylpropanamide
CID 103620231
N-[(4-aminophenyl)methyl]-4-bromo-2-nitroaniline
CID 116650434
2-amino-N-(4-bromo-2-nitrophenyl)propanamide
CID 43711578
N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-bromo-2-nitroaniline
CID 135259095
N-(4-bromo-2-nitrophenyl)-3-chloro-2-methylpropanamide
CID 55110433
4-bromo-N-[(5-bromothiophen-2-yl)methyl]-2-nitroaniline
CID 43426520
(2S)-2-(4-bromo-2-nitroanilino)-3-methylbutanoic acid
CID 93310217
5-bromo-N-(2-methoxypropyl)-2-nitroaniline
CID 102699028

Frequently Asked Questions

What is the IUPAC name of N'-(4-bromo-2-nitrophenyl)-2-propan-2-ylpropane-1,3-diamine?
The IUPAC name of N'-(4-bromo-2-nitrophenyl)-2-propan-2-ylpropane-1,3-diamine (CID 107441802) is N'-(4-bromo-2-nitrophenyl)-2-propan-2-ylpropane-1,3-diamine.
What is the SMILES notation for N'-(4-bromo-2-nitrophenyl)-2-propan-2-ylpropane-1,3-diamine?
The canonical SMILES for N'-(4-bromo-2-nitrophenyl)-2-propan-2-ylpropane-1,3-diamine is CC(C)C(CN)CNc1ccc(Br)cc1[N+](=O)[O-].
What is the InChIKey of N'-(4-bromo-2-nitrophenyl)-2-propan-2-ylpropane-1,3-diamine?
The InChIKey is MTWNCKCOPPRDKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrN3O2/c1-8(2)9(6-14)7-15-11-4-3-10(13)5-12(11)16(17)18/h3-5,8-9,15H,6-7,14H2,1-2H3.
What are the key properties of N'-(4-bromo-2-nitrophenyl)-2-propan-2-ylpropane-1,3-diamine?
N'-(4-bromo-2-nitrophenyl)-2-propan-2-ylpropane-1,3-diamine has a molecular weight of 316.20 g/mol, XLogP of 3.00, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-bromo-2-nitrophenyl)-2-propan-2-ylpropane-1,3-diamine is sourced from PubChem (CID 107441802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).