4-N-(5-bromo-2-nitrophenyl)-4-N-propylcyclohexane-1,4-diamine

C15H22BrN3O2 — CID 79117711

IUPAC4-N-(5-bromo-2-nitrophenyl)-4-N-propylcyclohexane-1,4-diamine
SMILESCCCN(c1cc(Br)ccc1[N+](=O)[O-])C1CCC(N)CC1
InChIInChI=1S/C15H22BrN3O2/c1-2-9-18(13-6-4-12(17)5-7-13)15-10-11(16)3-8-14(15)19(20)21/h3,8,10,12-13H,2,4-7,9,17H2,1H3
InChIKeyPACNQQZPRHUCFU-UHFFFAOYSA-N
MW356.26 g/mol
LogP3.84
Rot. Bonds5

About 4-N-(5-bromo-2-nitrophenyl)-4-N-propylcyclohexane-1,4-diamine

4-N-(5-bromo-2-nitrophenyl)-4-N-propylcyclohexane-1,4-diamine (PubChem CID 79117711) has the molecular formula C15H22BrN3O2 and a molecular weight of 356.26 g/mol. Its IUPAC name is 4-N-(5-bromo-2-nitrophenyl)-4-N-propylcyclohexane-1,4-diamine.

Molecular Properties

Compound Name4-N-(5-bromo-2-nitrophenyl)-4-N-propylcyclohexane-1,4-diamine
PubChem CID79117711
Molecular FormulaC15H22BrN3O2
Molecular Weight356.26 g/mol
Exact Mass355.09
IUPAC Name4-N-(5-bromo-2-nitrophenyl)-4-N-propylcyclohexane-1,4-diamine
SMILESCCCN(c1cc(Br)ccc1[N+](=O)[O-])C1CCC(N)CC1
InChIInChI=1S/C15H22BrN3O2/c1-2-9-18(13-6-4-12(17)5-7-13)15-10-11(16)3-8-14(15)19(20)21/h3,8,10,12-13H,2,4-7,9,17H2,1H3
InChIKeyPACNQQZPRHUCFU-UHFFFAOYSA-N
XLogP3.84
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.26
LogP ≤ 53.84
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

3-(5-bromo-N-cyclopropyl-2-nitroanilino)propanoic acid
CID 65341758
4-N-(3-bromo-5-nitro-2-pyridinyl)-4-N-propylcyclohexane-1,4-diamine
CID 79531137
N-(5-bromo-2-nitrophenyl)-N-ethylpiperidin-3-amine
CID 65343726
4-N-ethyl-4-N-(3-methyl-4-nitrophenyl)cyclohexane-1,4-diamine
CID 79112418
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CID 106749914
5-bromo-2-(chloromethyl)-N-cyclopropyl-N-propylaniline
CID 43270621
2-(2-aminopropyl)-5-bromo-N-cyclopropyl-N-propylaniline
CID 63784972
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4-bromo-N-cyclopropyl-N-(2-methylpropyl)-2-nitroaniline
CID 63463503
4-N-(5-nitropyrimidin-2-yl)-4-N-propylcyclohexane-1,4-diamine
CID 79111606
5-bromo-N-ethyl-2-nitro-N-(piperidin-4-ylmethyl)aniline
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2-(5-bromo-N-ethyl-2-nitroanilino)ethanol
CID 65343582

Frequently Asked Questions

What is the IUPAC name of 4-N-(5-bromo-2-nitrophenyl)-4-N-propylcyclohexane-1,4-diamine?
The IUPAC name of 4-N-(5-bromo-2-nitrophenyl)-4-N-propylcyclohexane-1,4-diamine (CID 79117711) is 4-N-(5-bromo-2-nitrophenyl)-4-N-propylcyclohexane-1,4-diamine.
What is the SMILES notation for 4-N-(5-bromo-2-nitrophenyl)-4-N-propylcyclohexane-1,4-diamine?
The canonical SMILES for 4-N-(5-bromo-2-nitrophenyl)-4-N-propylcyclohexane-1,4-diamine is CCCN(c1cc(Br)ccc1[N+](=O)[O-])C1CCC(N)CC1.
What is the InChIKey of 4-N-(5-bromo-2-nitrophenyl)-4-N-propylcyclohexane-1,4-diamine?
The InChIKey is PACNQQZPRHUCFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrN3O2/c1-2-9-18(13-6-4-12(17)5-7-13)15-10-11(16)3-8-14(15)19(20)21/h3,8,10,12-13H,2,4-7,9,17H2,1H3.
What are the key properties of 4-N-(5-bromo-2-nitrophenyl)-4-N-propylcyclohexane-1,4-diamine?
4-N-(5-bromo-2-nitrophenyl)-4-N-propylcyclohexane-1,4-diamine has a molecular weight of 356.26 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(5-bromo-2-nitrophenyl)-4-N-propylcyclohexane-1,4-diamine is sourced from PubChem (CID 79117711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).