N-hexan-3-yl-3-methoxy-4-nitroaniline

C13H20N2O3 — CID 63671484

IUPACN-hexan-3-yl-3-methoxy-4-nitroaniline
SMILESCCCC(CC)Nc1ccc([N+](=O)[O-])c(OC)c1
InChIInChI=1S/C13H20N2O3/c1-4-6-10(5-2)14-11-7-8-12(15(16)17)13(9-11)18-3/h7-10,14H,4-6H2,1-3H3
InChIKeyYUQGWVCXCXWQQO-UHFFFAOYSA-N
MW252.31 g/mol
LogP3.59
Rot. Bonds7

About N-hexan-3-yl-3-methoxy-4-nitroaniline

N-hexan-3-yl-3-methoxy-4-nitroaniline (PubChem CID 63671484) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is N-hexan-3-yl-3-methoxy-4-nitroaniline.

Molecular Properties

Compound NameN-hexan-3-yl-3-methoxy-4-nitroaniline
PubChem CID63671484
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC NameN-hexan-3-yl-3-methoxy-4-nitroaniline
SMILESCCCC(CC)Nc1ccc([N+](=O)[O-])c(OC)c1
InChIInChI=1S/C13H20N2O3/c1-4-6-10(5-2)14-11-7-8-12(15(16)17)13(9-11)18-3/h7-10,14H,4-6H2,1-3H3
InChIKeyYUQGWVCXCXWQQO-UHFFFAOYSA-N
XLogP3.59
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 53.59
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-methoxy-N-(2-methylpentan-3-yl)-4-nitroaniline
CID 55232742
2-N-(3-ethoxy-4-nitrophenyl)pentane-1,2-diamine
CID 65193051
3-ethoxy-4-nitro-N-octan-4-ylaniline
CID 106026659
5-(hexan-3-ylamino)-2-nitrobenzoic acid
CID 62119512
3-bromo-N-heptan-4-yl-4-nitroaniline
CID 82864207
3-ethoxy-N-hex-1-yn-3-yl-4-nitroaniline
CID 106231711
3-(3-methoxy-4-nitroanilino)butanamide
CID 115684995
1-N-(3-methoxy-4-nitrophenyl)propane-1,2-diamine
CID 63731081
3-iodo-N-(1-methoxybutan-2-yl)-4-nitroaniline
CID 106493264
N-butan-2-yl-4-nitro-3-propan-2-yloxyaniline
CID 83002356
N-[4-(furan-2-yl)butan-2-yl]-3-methoxy-4-nitroaniline
CID 63670300
N-(1-methoxypropan-2-yl)-4-nitro-3-propoxyaniline
CID 63671759

Frequently Asked Questions

What is the IUPAC name of N-hexan-3-yl-3-methoxy-4-nitroaniline?
The IUPAC name of N-hexan-3-yl-3-methoxy-4-nitroaniline (CID 63671484) is N-hexan-3-yl-3-methoxy-4-nitroaniline.
What is the SMILES notation for N-hexan-3-yl-3-methoxy-4-nitroaniline?
The canonical SMILES for N-hexan-3-yl-3-methoxy-4-nitroaniline is CCCC(CC)Nc1ccc([N+](=O)[O-])c(OC)c1.
What is the InChIKey of N-hexan-3-yl-3-methoxy-4-nitroaniline?
The InChIKey is YUQGWVCXCXWQQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3/c1-4-6-10(5-2)14-11-7-8-12(15(16)17)13(9-11)18-3/h7-10,14H,4-6H2,1-3H3.
What are the key properties of N-hexan-3-yl-3-methoxy-4-nitroaniline?
N-hexan-3-yl-3-methoxy-4-nitroaniline has a molecular weight of 252.31 g/mol, XLogP of 3.59, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-hexan-3-yl-3-methoxy-4-nitroaniline is sourced from PubChem (CID 63671484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).