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

C12H19N3O3 — CID 107324203

IUPAC5-[3-(methylamino)-2-nitroanilino]pentan-1-ol
SMILESCNc1cccc(NCCCCCO)c1[N+](=O)[O-]
InChIInChI=1S/C12H19N3O3/c1-13-10-6-5-7-11(12(10)15(17)18)14-8-3-2-4-9-16/h5-7,13-14,16H,2-4,8-9H2,1H3
InChIKeyULSZQNZMNQAMBZ-UHFFFAOYSA-N
MW253.30 g/mol
LogP2.21
Rot. Bonds8

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

5-[3-(methylamino)-2-nitroanilino]pentan-1-ol (PubChem CID 107324203) has the molecular formula C12H19N3O3 and a molecular weight of 253.30 g/mol. Its IUPAC name is 5-[3-(methylamino)-2-nitroanilino]pentan-1-ol.

Molecular Properties

Compound Name5-[3-(methylamino)-2-nitroanilino]pentan-1-ol
PubChem CID107324203
Molecular FormulaC12H19N3O3
Molecular Weight253.30 g/mol
Exact Mass253.14
IUPAC Name5-[3-(methylamino)-2-nitroanilino]pentan-1-ol
SMILESCNc1cccc(NCCCCCO)c1[N+](=O)[O-]
InChIInChI=1S/C12H19N3O3/c1-13-10-6-5-7-11(12(10)15(17)18)14-8-3-2-4-9-16/h5-7,13-14,16H,2-4,8-9H2,1H3
InChIKeyULSZQNZMNQAMBZ-UHFFFAOYSA-N
XLogP2.21
TPSA87.43 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 52.21
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-[3-(methylamino)-2-nitroanilino]pentan-2-ol
CID 106138125
6-(2-nitro-3-propan-2-yloxyanilino)hexan-1-ol
CID 107848875
1-N-methyl-3-N-[4-[methyl(propan-2-yl)amino]butyl]-2-nitrobenzene-1,3-diamine
CID 80796438
4-(2-nitro-3-propan-2-yloxyanilino)butan-1-ol
CID 106842771
1-N-methyl-3-N-(3-methylbutyl)-2-nitrobenzene-1,3-diamine
CID 80785885
3-N-[3-[benzyl(methyl)amino]propyl]-1-N-methyl-2-nitrobenzene-1,3-diamine
CID 113258955
2-[3-(methylamino)-2-nitroanilino]ethanesulfonamide
CID 80788563
2-nitro-1-N,3-N-dipropylbenzene-1,3-diamine
CID 80765798
3-(2-hydroxyethylamino)-2-nitrophenol
CID 18984055
5-[5-chloro-3-(hexylamino)-2-nitroanilino]pentan-1-ol
CID 159653172
2-hydroxy-3-[3-(methylamino)-2-nitroanilino]propanamide
CID 106178862
3-hydrazinyl-N-(5-methylhexyl)-2-nitroaniline
CID 115327795

Frequently Asked Questions

What is the IUPAC name of 5-[3-(methylamino)-2-nitroanilino]pentan-1-ol?
The IUPAC name of 5-[3-(methylamino)-2-nitroanilino]pentan-1-ol (CID 107324203) is 5-[3-(methylamino)-2-nitroanilino]pentan-1-ol.
What is the SMILES notation for 5-[3-(methylamino)-2-nitroanilino]pentan-1-ol?
The canonical SMILES for 5-[3-(methylamino)-2-nitroanilino]pentan-1-ol is CNc1cccc(NCCCCCO)c1[N+](=O)[O-].
What is the InChIKey of 5-[3-(methylamino)-2-nitroanilino]pentan-1-ol?
The InChIKey is ULSZQNZMNQAMBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3/c1-13-10-6-5-7-11(12(10)15(17)18)14-8-3-2-4-9-16/h5-7,13-14,16H,2-4,8-9H2,1H3.
What are the key properties of 5-[3-(methylamino)-2-nitroanilino]pentan-1-ol?
5-[3-(methylamino)-2-nitroanilino]pentan-1-ol has a molecular weight of 253.30 g/mol, XLogP of 2.21, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(methylamino)-2-nitroanilino]pentan-1-ol is sourced from PubChem (CID 107324203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).