N-(5-methylhexan-2-yl)-4-nitro-3-propoxyaniline

C16H26N2O3 — CID 63926922

IUPACN-(5-methylhexan-2-yl)-4-nitro-3-propoxyaniline
SMILESCCCOc1cc(NC(C)CCC(C)C)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H26N2O3/c1-5-10-21-16-11-14(8-9-15(16)18(19)20)17-13(4)7-6-12(2)3/h8-9,11-13,17H,5-7,10H2,1-4H3
InChIKeyCONSABCQGOHPAH-UHFFFAOYSA-N
MW294.40 g/mol
LogP4.62
Rot. Bonds9

About N-(5-methylhexan-2-yl)-4-nitro-3-propoxyaniline

N-(5-methylhexan-2-yl)-4-nitro-3-propoxyaniline (PubChem CID 63926922) has the molecular formula C16H26N2O3 and a molecular weight of 294.40 g/mol. Its IUPAC name is N-(5-methylhexan-2-yl)-4-nitro-3-propoxyaniline.

Molecular Properties

Compound NameN-(5-methylhexan-2-yl)-4-nitro-3-propoxyaniline
PubChem CID63926922
Molecular FormulaC16H26N2O3
Molecular Weight294.40 g/mol
Exact Mass294.19
IUPAC NameN-(5-methylhexan-2-yl)-4-nitro-3-propoxyaniline
SMILESCCCOc1cc(NC(C)CCC(C)C)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H26N2O3/c1-5-10-21-16-11-14(8-9-15(16)18(19)20)17-13(4)7-6-12(2)3/h8-9,11-13,17H,5-7,10H2,1-4H3
InChIKeyCONSABCQGOHPAH-UHFFFAOYSA-N
XLogP4.62
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.40
LogP ≤ 54.62
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

N-(1-methoxypropan-2-yl)-4-nitro-3-propoxyaniline
CID 63671759
(2S)-3-methyl-2-(4-nitro-3-propoxyanilino)butan-1-ol
CID 79246995
N-(1-cyclopropylethyl)-4-nitro-3-propoxyaniline
CID 63670592
1-N-(4-nitro-3-propoxyphenyl)propane-1,2-diamine
CID 63731293
4-nitro-3-propoxy-N-(2,2,3,3-tetramethylcyclopropyl)aniline
CID 79360119
2-cyclopropyl-2-(4-nitro-3-propoxyanilino)acetic acid
CID 63672080
4-nitro-N-pentyl-3-propoxyaniline
CID 63669901
3-ethoxy-N-(3-methylbutyl)-4-nitroaniline
CID 63671590
3-ethoxy-4-nitro-N-pent-4-en-2-ylaniline
CID 115886049
2,3-dimethyl-2-N-(4-nitro-3-propoxyphenyl)butane-1,2-diamine
CID 115310957
N-butan-2-yl-4-nitro-3-propan-2-yloxyaniline
CID 83002356
N-(1-methylcyclopropyl)-4-nitro-3-propoxyaniline
CID 113485591

Frequently Asked Questions

What is the IUPAC name of N-(5-methylhexan-2-yl)-4-nitro-3-propoxyaniline?
The IUPAC name of N-(5-methylhexan-2-yl)-4-nitro-3-propoxyaniline (CID 63926922) is N-(5-methylhexan-2-yl)-4-nitro-3-propoxyaniline.
What is the SMILES notation for N-(5-methylhexan-2-yl)-4-nitro-3-propoxyaniline?
The canonical SMILES for N-(5-methylhexan-2-yl)-4-nitro-3-propoxyaniline is CCCOc1cc(NC(C)CCC(C)C)ccc1[N+](=O)[O-].
What is the InChIKey of N-(5-methylhexan-2-yl)-4-nitro-3-propoxyaniline?
The InChIKey is CONSABCQGOHPAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O3/c1-5-10-21-16-11-14(8-9-15(16)18(19)20)17-13(4)7-6-12(2)3/h8-9,11-13,17H,5-7,10H2,1-4H3.
What are the key properties of N-(5-methylhexan-2-yl)-4-nitro-3-propoxyaniline?
N-(5-methylhexan-2-yl)-4-nitro-3-propoxyaniline has a molecular weight of 294.40 g/mol, XLogP of 4.62, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-methylhexan-2-yl)-4-nitro-3-propoxyaniline is sourced from PubChem (CID 63926922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).