4-N-(4-bromo-2-nitrophenyl)-1-N,1-N-diethylpentane-1,4-diamine

C15H24BrN3O2 — CID 43082229

IUPAC4-N-(4-bromo-2-nitrophenyl)-1-N,1-N-diethylpentane-1,4-diamine
SMILESCCN(CC)CCCC(C)Nc1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C15H24BrN3O2/c1-4-18(5-2)10-6-7-12(3)17-14-9-8-13(16)11-15(14)19(20)21/h8-9,11-12,17H,4-7,10H2,1-3H3
InChIKeyURIDRHAPXQQXOX-UHFFFAOYSA-N
MW358.28 g/mol
LogP4.28
Rot. Bonds9

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

4-N-(4-bromo-2-nitrophenyl)-1-N,1-N-diethylpentane-1,4-diamine (PubChem CID 43082229) has the molecular formula C15H24BrN3O2 and a molecular weight of 358.28 g/mol. Its IUPAC name is 4-N-(4-bromo-2-nitrophenyl)-1-N,1-N-diethylpentane-1,4-diamine.

Molecular Properties

Compound Name4-N-(4-bromo-2-nitrophenyl)-1-N,1-N-diethylpentane-1,4-diamine
PubChem CID43082229
Molecular FormulaC15H24BrN3O2
Molecular Weight358.28 g/mol
Exact Mass357.11
IUPAC Name4-N-(4-bromo-2-nitrophenyl)-1-N,1-N-diethylpentane-1,4-diamine
SMILESCCN(CC)CCCC(C)Nc1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C15H24BrN3O2/c1-4-18(5-2)10-6-7-12(3)17-14-9-8-13(16)11-15(14)19(20)21/h8-9,11-12,17H,4-7,10H2,1-3H3
InChIKeyURIDRHAPXQQXOX-UHFFFAOYSA-N
XLogP4.28
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.28
LogP ≤ 54.28
H-Bond Donors ≤ 51
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

1-N,1-N-diethyl-4-N-(4-fluoro-2-nitrophenyl)pentane-1,4-diamine
CID 115569605
4-bromo-N-(1-ethylsulfonylpropan-2-yl)-2-nitroaniline
CID 115625334
5-bromo-2-[5-(diethylamino)pentan-2-ylamino]benzoic acid
CID 114895437
4-N-(2-chloro-4-nitrophenyl)-1-N,1-N-diethylpentane-1,4-diamine
CID 43078532
4-N-(3-bromo-5-nitro-2-pyridinyl)-1-N,1-N-diethylpentane-1,4-diamine
CID 79530972
4-bromo-N-(2,6-dimethylheptan-4-yl)-2-nitroaniline
CID 43746544
(4S)-4-N-(6-bromoquinazolin-2-yl)-1-N,1-N-diethylpentane-1,4-diamine
CID 129385047
4-N-(3-chloro-2-nitrophenyl)-1-N,1-N-diethylpentane-1,4-diamine
CID 104835675
2-N-[5-(diethylamino)pentan-2-yl]-3-nitropyridine-2,6-diamine
CID 80772125
4-N-(7-bromoquinolin-4-yl)-1-N,1-N-diethylpentane-1,4-diamine;phosphoric acid
CID 21150567
2-N-(4-bromo-2-nitrophenyl)-3-methylbutane-1,2-diamine
CID 65192181
4-methyl-2-nitro-N-nonan-2-ylaniline
CID 43718690

Frequently Asked Questions

What is the IUPAC name of 4-N-(4-bromo-2-nitrophenyl)-1-N,1-N-diethylpentane-1,4-diamine?
The IUPAC name of 4-N-(4-bromo-2-nitrophenyl)-1-N,1-N-diethylpentane-1,4-diamine (CID 43082229) is 4-N-(4-bromo-2-nitrophenyl)-1-N,1-N-diethylpentane-1,4-diamine.
What is the SMILES notation for 4-N-(4-bromo-2-nitrophenyl)-1-N,1-N-diethylpentane-1,4-diamine?
The canonical SMILES for 4-N-(4-bromo-2-nitrophenyl)-1-N,1-N-diethylpentane-1,4-diamine is CCN(CC)CCCC(C)Nc1ccc(Br)cc1[N+](=O)[O-].
What is the InChIKey of 4-N-(4-bromo-2-nitrophenyl)-1-N,1-N-diethylpentane-1,4-diamine?
The InChIKey is URIDRHAPXQQXOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24BrN3O2/c1-4-18(5-2)10-6-7-12(3)17-14-9-8-13(16)11-15(14)19(20)21/h8-9,11-12,17H,4-7,10H2,1-3H3.
What are the key properties of 4-N-(4-bromo-2-nitrophenyl)-1-N,1-N-diethylpentane-1,4-diamine?
4-N-(4-bromo-2-nitrophenyl)-1-N,1-N-diethylpentane-1,4-diamine has a molecular weight of 358.28 g/mol, XLogP of 4.28, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(4-bromo-2-nitrophenyl)-1-N,1-N-diethylpentane-1,4-diamine is sourced from PubChem (CID 43082229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).