2,2-dimethyl-3-[2-nitro-3-(propylamino)anilino]cyclobutan-1-ol

C15H23N3O3 — CID 114632931

IUPAC2,2-dimethyl-3-[2-nitro-3-(propylamino)anilino]cyclobutan-1-ol
SMILESCCCNc1cccc(NC2CC(O)C2(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C15H23N3O3/c1-4-8-16-10-6-5-7-11(14(10)18(20)21)17-12-9-13(19)15(12,2)3/h5-7,12-13,16-17,19H,4,8-9H2,1-3H3
InChIKeyNYZMBFDEUYZQMK-UHFFFAOYSA-N
MW293.37 g/mol
LogP2.99
Rot. Bonds6

About 2,2-dimethyl-3-[2-nitro-3-(propylamino)anilino]cyclobutan-1-ol

2,2-dimethyl-3-[2-nitro-3-(propylamino)anilino]cyclobutan-1-ol (PubChem CID 114632931) has the molecular formula C15H23N3O3 and a molecular weight of 293.37 g/mol. Its IUPAC name is 2,2-dimethyl-3-[2-nitro-3-(propylamino)anilino]cyclobutan-1-ol.

Molecular Properties

Compound Name2,2-dimethyl-3-[2-nitro-3-(propylamino)anilino]cyclobutan-1-ol
PubChem CID114632931
Molecular FormulaC15H23N3O3
Molecular Weight293.37 g/mol
Exact Mass293.17
IUPAC Name2,2-dimethyl-3-[2-nitro-3-(propylamino)anilino]cyclobutan-1-ol
SMILESCCCNc1cccc(NC2CC(O)C2(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C15H23N3O3/c1-4-8-16-10-6-5-7-11(14(10)18(20)21)17-12-9-13(19)15(12,2)3/h5-7,12-13,16-17,19H,4,8-9H2,1-3H3
InChIKeyNYZMBFDEUYZQMK-UHFFFAOYSA-N
XLogP2.99
TPSA87.43 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

2-nitro-1-N,3-N-dipropylbenzene-1,3-diamine
CID 80765798
2-[1-[[2-nitro-3-(propylamino)anilino]methyl]cyclopropyl]ethanol
CID 114759529
2,2-dimethyl-3-(2-propylsulfonylanilino)cyclobutan-1-ol
CID 114630104
3-N-(2-methylsulfonylethyl)-2-nitro-1-N-propylbenzene-1,3-diamine
CID 80791907
3-N-(3-ethylpentan-3-yl)-2-nitro-1-N-propylbenzene-1,3-diamine
CID 80827036
3-N-[2-[methyl(propan-2-yl)amino]ethyl]-2-nitro-1-N-propylbenzene-1,3-diamine
CID 80802709
N-(3-ethoxy-2,2-dimethylcyclobutyl)-3-methoxy-2-nitroaniline
CID 104917678
3-(4-iodo-2-nitroanilino)-2,2-dimethylcyclobutan-1-ol
CID 114630141
3-(2,6-dimethylmorpholin-4-yl)-2-nitro-N-propylaniline
CID 80749761
3-N-(1-cyclopentylethyl)-2-nitro-1-N-propylbenzene-1,3-diamine
CID 80821225
2-nitro-3-N-(2-propan-2-yloxyethyl)-1-N-propylbenzene-1,3-diamine
CID 104767134
3-methoxy-N-(3-methoxy-2,2-dimethylcyclobutyl)-2-nitroaniline
CID 104917855

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[2-nitro-3-(propylamino)anilino]cyclobutan-1-ol?
The IUPAC name of 2,2-dimethyl-3-[2-nitro-3-(propylamino)anilino]cyclobutan-1-ol (CID 114632931) is 2,2-dimethyl-3-[2-nitro-3-(propylamino)anilino]cyclobutan-1-ol.
What is the SMILES notation for 2,2-dimethyl-3-[2-nitro-3-(propylamino)anilino]cyclobutan-1-ol?
The canonical SMILES for 2,2-dimethyl-3-[2-nitro-3-(propylamino)anilino]cyclobutan-1-ol is CCCNc1cccc(NC2CC(O)C2(C)C)c1[N+](=O)[O-].
What is the InChIKey of 2,2-dimethyl-3-[2-nitro-3-(propylamino)anilino]cyclobutan-1-ol?
The InChIKey is NYZMBFDEUYZQMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O3/c1-4-8-16-10-6-5-7-11(14(10)18(20)21)17-12-9-13(19)15(12,2)3/h5-7,12-13,16-17,19H,4,8-9H2,1-3H3.
What are the key properties of 2,2-dimethyl-3-[2-nitro-3-(propylamino)anilino]cyclobutan-1-ol?
2,2-dimethyl-3-[2-nitro-3-(propylamino)anilino]cyclobutan-1-ol has a molecular weight of 293.37 g/mol, XLogP of 2.99, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[2-nitro-3-(propylamino)anilino]cyclobutan-1-ol is sourced from PubChem (CID 114632931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).