3-methyl-N-(3-morpholin-4-ylpropyl)-2-nitroaniline

C14H21N3O3 — CID 102604967

IUPAC3-methyl-N-(3-morpholin-4-ylpropyl)-2-nitroaniline
SMILESCc1cccc(NCCCN2CCOCC2)c1[N+](=O)[O-]
InChIInChI=1S/C14H21N3O3/c1-12-4-2-5-13(14(12)17(18)19)15-6-3-7-16-8-10-20-11-9-16/h2,4-5,15H,3,6-11H2,1H3
InChIKeyULVLWSKRZSJCFO-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.04
Rot. Bonds6

About 3-methyl-N-(3-morpholin-4-ylpropyl)-2-nitroaniline

3-methyl-N-(3-morpholin-4-ylpropyl)-2-nitroaniline (PubChem CID 102604967) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is 3-methyl-N-(3-morpholin-4-ylpropyl)-2-nitroaniline.

Molecular Properties

Compound Name3-methyl-N-(3-morpholin-4-ylpropyl)-2-nitroaniline
PubChem CID102604967
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC Name3-methyl-N-(3-morpholin-4-ylpropyl)-2-nitroaniline
SMILESCc1cccc(NCCCN2CCOCC2)c1[N+](=O)[O-]
InChIInChI=1S/C14H21N3O3/c1-12-4-2-5-13(14(12)17(18)19)15-6-3-7-16-8-10-20-11-9-16/h2,4-5,15H,3,6-11H2,1H3
InChIKeyULVLWSKRZSJCFO-UHFFFAOYSA-N
XLogP2.04
TPSA67.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.04
H-Bond Donors ≤ 51
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

1-N-methyl-3-N-(2-morpholin-4-ylethyl)-2-nitrobenzene-1,3-diamine
CID 80777054
3-methoxy-2-nitro-N-[2-(1,4-oxazepan-4-yl)ethyl]aniline
CID 122142092
N-(3-morpholin-4-ylpropyl)-2-nitrothiophen-3-amine
CID 3078806
N-(3-morpholin-4-ylpropyl)-2-nitrothiophen-3-amine;hydrochloride
CID 3078805
3-methyl-2-(3-morpholin-4-ylpropylamino)benzoic acid
CID 107111875
3-methyl-2-(3-morpholin-4-ylpropylamino)benzonitrile
CID 107106445
2-fluoro-N-(3-morpholin-4-ylpropyl)-4-nitroaniline
CID 2927743
4-methyl-N-(2-morpholin-4-ylethyl)-3-nitropyridin-2-amine
CID 24903164
3-methyl-N-[2-(2-methylpyrazol-3-yl)ethyl]-2-nitroaniline
CID 102608181
4,6-dimethoxy-N-(3-morpholin-4-ylpropyl)-5-nitropyrimidin-2-amine;ethane
CID 142192256
N-(2,2-dimethylpropyl)-3-methyl-2-nitroaniline
CID 102605102
N-(2-cyclopropylethyl)-3-methyl-2-nitroaniline
CID 102605217

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-(3-morpholin-4-ylpropyl)-2-nitroaniline?
The IUPAC name of 3-methyl-N-(3-morpholin-4-ylpropyl)-2-nitroaniline (CID 102604967) is 3-methyl-N-(3-morpholin-4-ylpropyl)-2-nitroaniline.
What is the SMILES notation for 3-methyl-N-(3-morpholin-4-ylpropyl)-2-nitroaniline?
The canonical SMILES for 3-methyl-N-(3-morpholin-4-ylpropyl)-2-nitroaniline is Cc1cccc(NCCCN2CCOCC2)c1[N+](=O)[O-].
What is the InChIKey of 3-methyl-N-(3-morpholin-4-ylpropyl)-2-nitroaniline?
The InChIKey is ULVLWSKRZSJCFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3/c1-12-4-2-5-13(14(12)17(18)19)15-6-3-7-16-8-10-20-11-9-16/h2,4-5,15H,3,6-11H2,1H3.
What are the key properties of 3-methyl-N-(3-morpholin-4-ylpropyl)-2-nitroaniline?
3-methyl-N-(3-morpholin-4-ylpropyl)-2-nitroaniline has a molecular weight of 279.34 g/mol, XLogP of 2.04, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-(3-morpholin-4-ylpropyl)-2-nitroaniline is sourced from PubChem (CID 102604967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).