5-[5-chloro-3-(hexylamino)-2-nitroanilino]pentan-1-ol

C17H28ClN3O3 — CID 159653172

IUPAC5-[5-chloro-3-(hexylamino)-2-nitroanilino]pentan-1-ol
SMILESCCCCCCNc1cc(Cl)cc(NCCCCCO)c1[N+](=O)[O-]
InChIInChI=1S/C17H28ClN3O3/c1-2-3-4-6-9-19-15-12-14(18)13-16(17(15)21(23)24)20-10-7-5-8-11-22/h12-13,19-20,22H,2-11H2,1H3
InChIKeyMRVIXPLZLAXGQA-UHFFFAOYSA-N
MW357.88 g/mol
LogP4.81
Rot. Bonds13

About 5-[5-chloro-3-(hexylamino)-2-nitroanilino]pentan-1-ol

5-[5-chloro-3-(hexylamino)-2-nitroanilino]pentan-1-ol (PubChem CID 159653172) has the molecular formula C17H28ClN3O3 and a molecular weight of 357.88 g/mol. Its IUPAC name is 5-[5-chloro-3-(hexylamino)-2-nitroanilino]pentan-1-ol.

Molecular Properties

Compound Name5-[5-chloro-3-(hexylamino)-2-nitroanilino]pentan-1-ol
PubChem CID159653172
Molecular FormulaC17H28ClN3O3
Molecular Weight357.88 g/mol
Exact Mass357.18
IUPAC Name5-[5-chloro-3-(hexylamino)-2-nitroanilino]pentan-1-ol
SMILESCCCCCCNc1cc(Cl)cc(NCCCCCO)c1[N+](=O)[O-]
InChIInChI=1S/C17H28ClN3O3/c1-2-3-4-6-9-19-15-12-14(18)13-16(17(15)21(23)24)20-10-7-5-8-11-22/h12-13,19-20,22H,2-11H2,1H3
InChIKeyMRVIXPLZLAXGQA-UHFFFAOYSA-N
XLogP4.81
TPSA87.43 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.88
LogP ≤ 54.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

5-chloro-N-hexyl-2-nitroaniline
CID 43685977
2-(3-amino-5-chloro-2-nitroanilino)ethanol
CID 19851165
5-[3-(methylamino)-2-nitroanilino]pentan-1-ol
CID 107324203
6-(3,5-difluoro-2-nitroanilino)hexan-1-ol
CID 107848694
5-(4,5-dichloro-2-nitroanilino)pentan-1-ol
CID 107318103
3,5-difluoro-2-nitro-N-pentylaniline
CID 113325497
5-[[5-nitro-6-(propylamino)pyrimidin-4-yl]amino]pentan-1-ol
CID 107324058
5-methyl-2-nitro-N-octylaniline
CID 115568902
1-N-[3-(butylamino)propyl]-2-nitrobenzene-1,4-diamine;5-[5-chloro-3-(5-hydroxypentylamino)-2-nitroanilino]pentan-1-ol;5-chloro-2-nitro-1-N,3-N-bis(2-propoxyethyl)benzene-1,3-diamine;1-N-methyl-4-N-[3-[methyl(propyl)amino]propyl]-2-nitrobenzene-1,4-diamine
CID 161298399
4,5-dimethyl-2-nitro-N-octylaniline
CID 63476739
N-heptyl-2-methyl-5-nitroaniline
CID 43718518
2,4-dimethyl-5-nitro-N-octylaniline
CID 104757498

Frequently Asked Questions

What is the IUPAC name of 5-[5-chloro-3-(hexylamino)-2-nitroanilino]pentan-1-ol?
The IUPAC name of 5-[5-chloro-3-(hexylamino)-2-nitroanilino]pentan-1-ol (CID 159653172) is 5-[5-chloro-3-(hexylamino)-2-nitroanilino]pentan-1-ol.
What is the SMILES notation for 5-[5-chloro-3-(hexylamino)-2-nitroanilino]pentan-1-ol?
The canonical SMILES for 5-[5-chloro-3-(hexylamino)-2-nitroanilino]pentan-1-ol is CCCCCCNc1cc(Cl)cc(NCCCCCO)c1[N+](=O)[O-].
What is the InChIKey of 5-[5-chloro-3-(hexylamino)-2-nitroanilino]pentan-1-ol?
The InChIKey is MRVIXPLZLAXGQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28ClN3O3/c1-2-3-4-6-9-19-15-12-14(18)13-16(17(15)21(23)24)20-10-7-5-8-11-22/h12-13,19-20,22H,2-11H2,1H3.
What are the key properties of 5-[5-chloro-3-(hexylamino)-2-nitroanilino]pentan-1-ol?
5-[5-chloro-3-(hexylamino)-2-nitroanilino]pentan-1-ol has a molecular weight of 357.88 g/mol, XLogP of 4.81, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-chloro-3-(hexylamino)-2-nitroanilino]pentan-1-ol is sourced from PubChem (CID 159653172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).