N'-[(4-bromo-3-nitrophenyl)methyl]-N,N'-dimethylpropane-1,3-diamine

C12H18BrN3O2 — CID 115558582

IUPACN'-[(4-bromo-3-nitrophenyl)methyl]-N,N'-dimethylpropane-1,3-diamine
SMILESCNCCCN(C)Cc1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C12H18BrN3O2/c1-14-6-3-7-15(2)9-10-4-5-11(13)12(8-10)16(17)18/h4-5,8,14H,3,6-7,9H2,1-2H3
InChIKeyIBSZVVCFIFRTNA-UHFFFAOYSA-N
MW316.20 g/mol
LogP2.40
Rot. Bonds7

About N'-[(4-bromo-3-nitrophenyl)methyl]-N,N'-dimethylpropane-1,3-diamine

N'-[(4-bromo-3-nitrophenyl)methyl]-N,N'-dimethylpropane-1,3-diamine (PubChem CID 115558582) has the molecular formula C12H18BrN3O2 and a molecular weight of 316.20 g/mol. Its IUPAC name is N'-[(4-bromo-3-nitrophenyl)methyl]-N,N'-dimethylpropane-1,3-diamine.

Molecular Properties

Compound NameN'-[(4-bromo-3-nitrophenyl)methyl]-N,N'-dimethylpropane-1,3-diamine
PubChem CID115558582
Molecular FormulaC12H18BrN3O2
Molecular Weight316.20 g/mol
Exact Mass315.06
IUPAC NameN'-[(4-bromo-3-nitrophenyl)methyl]-N,N'-dimethylpropane-1,3-diamine
SMILESCNCCCN(C)Cc1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C12H18BrN3O2/c1-14-6-3-7-15(2)9-10-4-5-11(13)12(8-10)16(17)18/h4-5,8,14H,3,6-7,9H2,1-2H3
InChIKeyIBSZVVCFIFRTNA-UHFFFAOYSA-N
XLogP2.40
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.20
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N'-[(4-chloro-3-nitrophenyl)methyl]-N,N'-dimethylpropane-1,3-diamine
CID 113335448
N'-[(4-bromo-3-fluorophenyl)methyl]-N,N'-dimethylpropane-1,3-diamine
CID 81436013
2-[2-[(4-bromo-3-nitrophenyl)methyl-methylamino]ethoxy]ethanol
CID 114243049
N-[(4-bromo-3-nitrophenyl)methyl]-2,2,2-trifluoro-N-methylethanamine
CID 115557627
N-[(4-bromo-3-nitrophenyl)methyl]-2,2-difluoro-N-methylethanamine
CID 115882440
N-[(4-bromo-3-nitrophenyl)methyl]-1-(3-chlorophenyl)-N-methylmethanamine
CID 115557639
1-(4-bromo-3-nitrophenyl)-N-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]methanamine
CID 75470766
1-(4-bromo-3-nitrophenyl)-N-methyl-N-(1,3-thiazol-4-ylmethyl)methanamine
CID 113335287
N-[(4-bromo-3-nitrophenyl)methyl]-N-butan-2-ylbutan-1-amine
CID 115557705
N'-[(4-bromophenyl)methyl]-N,N'-dimethylpentane-1,5-diamine
CID 55069287
N-[(4-bromo-3-nitrophenyl)methyl]-N-ethylbutan-2-amine
CID 113335257
5-[(4-bromo-3-nitrophenyl)methylamino]pentan-1-ol
CID 107302954

Frequently Asked Questions

What is the IUPAC name of N'-[(4-bromo-3-nitrophenyl)methyl]-N,N'-dimethylpropane-1,3-diamine?
The IUPAC name of N'-[(4-bromo-3-nitrophenyl)methyl]-N,N'-dimethylpropane-1,3-diamine (CID 115558582) is N'-[(4-bromo-3-nitrophenyl)methyl]-N,N'-dimethylpropane-1,3-diamine.
What is the SMILES notation for N'-[(4-bromo-3-nitrophenyl)methyl]-N,N'-dimethylpropane-1,3-diamine?
The canonical SMILES for N'-[(4-bromo-3-nitrophenyl)methyl]-N,N'-dimethylpropane-1,3-diamine is CNCCCN(C)Cc1ccc(Br)c([N+](=O)[O-])c1.
What is the InChIKey of N'-[(4-bromo-3-nitrophenyl)methyl]-N,N'-dimethylpropane-1,3-diamine?
The InChIKey is IBSZVVCFIFRTNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrN3O2/c1-14-6-3-7-15(2)9-10-4-5-11(13)12(8-10)16(17)18/h4-5,8,14H,3,6-7,9H2,1-2H3.
What are the key properties of N'-[(4-bromo-3-nitrophenyl)methyl]-N,N'-dimethylpropane-1,3-diamine?
N'-[(4-bromo-3-nitrophenyl)methyl]-N,N'-dimethylpropane-1,3-diamine has a molecular weight of 316.20 g/mol, XLogP of 2.40, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(4-bromo-3-nitrophenyl)methyl]-N,N'-dimethylpropane-1,3-diamine is sourced from PubChem (CID 115558582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).