N-(4-nitro-3-propoxyphenyl)azetidin-3-amine

C12H17N3O3 — CID 66186786

IUPACN-(4-nitro-3-propoxyphenyl)azetidin-3-amine
SMILESCCCOc1cc(NC2CNC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H17N3O3/c1-2-5-18-12-6-9(14-10-7-13-8-10)3-4-11(12)15(16)17/h3-4,6,10,13-14H,2,5,7-8H2,1H3
InChIKeyKAMQSHOGBXIGQO-UHFFFAOYSA-N
MW251.29 g/mol
LogP1.77
Rot. Bonds6

About N-(4-nitro-3-propoxyphenyl)azetidin-3-amine

N-(4-nitro-3-propoxyphenyl)azetidin-3-amine (PubChem CID 66186786) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is N-(4-nitro-3-propoxyphenyl)azetidin-3-amine.

Molecular Properties

Compound NameN-(4-nitro-3-propoxyphenyl)azetidin-3-amine
PubChem CID66186786
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC NameN-(4-nitro-3-propoxyphenyl)azetidin-3-amine
SMILESCCCOc1cc(NC2CNC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H17N3O3/c1-2-5-18-12-6-9(14-10-7-13-8-10)3-4-11(12)15(16)17/h3-4,6,10,13-14H,2,5,7-8H2,1H3
InChIKeyKAMQSHOGBXIGQO-UHFFFAOYSA-N
XLogP1.77
TPSA76.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 51.77
H-Bond Donors ≤ 52
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

4-nitro-3-propoxy-N-(2,2,3,3-tetramethylcyclopropyl)aniline
CID 79360119
N-(2-methylcyclohexyl)-4-nitro-3-propoxyaniline
CID 63669905
3-ethoxy-N-(4-methylcyclohexyl)-4-nitroaniline
CID 63670246
N-(1-methylcyclopropyl)-4-nitro-3-propoxyaniline
CID 113485591
N-(1-cyclopropylethyl)-4-nitro-3-propoxyaniline
CID 63670592
N-cyclopropyl-2-(4-nitro-3-propoxyanilino)acetamide
CID 63670428
4-nitro-N-pentyl-3-propoxyaniline
CID 63669901
5-(3-ethoxy-4-nitroanilino)-1-methylpiperidin-2-one
CID 64667397
N-[(1-methylpyrrolidin-3-yl)methyl]-4-nitro-3-propoxyaniline
CID 63669921
1-N-(4-nitro-3-propoxyphenyl)propane-1,2-diamine
CID 63731293
N-[(4-nitro-3-propoxyphenyl)methyl]cyclopropanamine
CID 55040963
N-(1-methoxypropan-2-yl)-4-nitro-3-propoxyaniline
CID 63671759

Frequently Asked Questions

What is the IUPAC name of N-(4-nitro-3-propoxyphenyl)azetidin-3-amine?
The IUPAC name of N-(4-nitro-3-propoxyphenyl)azetidin-3-amine (CID 66186786) is N-(4-nitro-3-propoxyphenyl)azetidin-3-amine.
What is the SMILES notation for N-(4-nitro-3-propoxyphenyl)azetidin-3-amine?
The canonical SMILES for N-(4-nitro-3-propoxyphenyl)azetidin-3-amine is CCCOc1cc(NC2CNC2)ccc1[N+](=O)[O-].
What is the InChIKey of N-(4-nitro-3-propoxyphenyl)azetidin-3-amine?
The InChIKey is KAMQSHOGBXIGQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-2-5-18-12-6-9(14-10-7-13-8-10)3-4-11(12)15(16)17/h3-4,6,10,13-14H,2,5,7-8H2,1H3.
What are the key properties of N-(4-nitro-3-propoxyphenyl)azetidin-3-amine?
N-(4-nitro-3-propoxyphenyl)azetidin-3-amine has a molecular weight of 251.29 g/mol, XLogP of 1.77, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-nitro-3-propoxyphenyl)azetidin-3-amine is sourced from PubChem (CID 66186786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).