N-(3-butoxypropyl)-4-methoxy-2-nitroaniline

C14H22N2O4 — CID 115569626

IUPACN-(3-butoxypropyl)-4-methoxy-2-nitroaniline
SMILESCCCCOCCCNc1ccc(OC)cc1[N+](=O)[O-]
InChIInChI=1S/C14H22N2O4/c1-3-4-9-20-10-5-8-15-13-7-6-12(19-2)11-14(13)16(17)18/h6-7,11,15H,3-5,8-10H2,1-2H3
InChIKeyLQBLANJIPXUVQC-UHFFFAOYSA-N
MW282.34 g/mol
LogP3.22
Rot. Bonds10

About N-(3-butoxypropyl)-4-methoxy-2-nitroaniline

N-(3-butoxypropyl)-4-methoxy-2-nitroaniline (PubChem CID 115569626) has the molecular formula C14H22N2O4 and a molecular weight of 282.34 g/mol. Its IUPAC name is N-(3-butoxypropyl)-4-methoxy-2-nitroaniline.

Molecular Properties

Compound NameN-(3-butoxypropyl)-4-methoxy-2-nitroaniline
PubChem CID115569626
Molecular FormulaC14H22N2O4
Molecular Weight282.34 g/mol
Exact Mass282.16
IUPAC NameN-(3-butoxypropyl)-4-methoxy-2-nitroaniline
SMILESCCCCOCCCNc1ccc(OC)cc1[N+](=O)[O-]
InChIInChI=1S/C14H22N2O4/c1-3-4-9-20-10-5-8-15-13-7-6-12(19-2)11-14(13)16(17)18/h6-7,11,15H,3-5,8-10H2,1-2H3
InChIKeyLQBLANJIPXUVQC-UHFFFAOYSA-N
XLogP3.22
TPSA73.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'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

N-(3-ethoxypropyl)-4-methoxy-2-nitroaniline
CID 29300264
4-methoxy-N-(4-methoxybutyl)-2-nitroaniline
CID 60965413
4-methoxy-N-(2-methoxyethyl)-2-nitroaniline
CID 28549886
N-[2-[2-(dimethylamino)ethoxy]ethyl]-4-methoxy-2-nitroaniline
CID 104705433
4,5-dimethoxy-2-nitro-N-(3-propoxypropyl)aniline
CID 83005885
N-(2-methoxyethyl)-N'-(4-methoxy-2-nitrophenyl)ethane-1,2-diamine
CID 83030382
2-[2-(4-methoxy-2-nitroanilino)ethoxy]acetic acid
CID 79456576
N-(2-ethylsulfinylethyl)-4-methoxy-2-nitroaniline
CID 115627397
4-(2-butoxyethylamino)-3-nitrobenzonitrile
CID 61175482
1-N-(4-methoxy-2-nitrophenyl)butane-1,3-diamine
CID 63251342
4-methoxy-2-nitro-N-(3-pyrrolidin-1-ylpropyl)aniline
CID 60666961
N-heptan-3-yl-4-methoxy-2-nitroaniline
CID 63947328

Frequently Asked Questions

What is the IUPAC name of N-(3-butoxypropyl)-4-methoxy-2-nitroaniline?
The IUPAC name of N-(3-butoxypropyl)-4-methoxy-2-nitroaniline (CID 115569626) is N-(3-butoxypropyl)-4-methoxy-2-nitroaniline.
What is the SMILES notation for N-(3-butoxypropyl)-4-methoxy-2-nitroaniline?
The canonical SMILES for N-(3-butoxypropyl)-4-methoxy-2-nitroaniline is CCCCOCCCNc1ccc(OC)cc1[N+](=O)[O-].
What is the InChIKey of N-(3-butoxypropyl)-4-methoxy-2-nitroaniline?
The InChIKey is LQBLANJIPXUVQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O4/c1-3-4-9-20-10-5-8-15-13-7-6-12(19-2)11-14(13)16(17)18/h6-7,11,15H,3-5,8-10H2,1-2H3.
What are the key properties of N-(3-butoxypropyl)-4-methoxy-2-nitroaniline?
N-(3-butoxypropyl)-4-methoxy-2-nitroaniline has a molecular weight of 282.34 g/mol, XLogP of 3.22, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-butoxypropyl)-4-methoxy-2-nitroaniline is sourced from PubChem (CID 115569626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).