4-(3-methoxy-5-nitro-4-propoxyphenyl)butan-2-amine

C14H22N2O4 — CID 112720244

IUPAC4-(3-methoxy-5-nitro-4-propoxyphenyl)butan-2-amine
SMILESCCCOc1c(OC)cc(CCC(C)N)cc1[N+](=O)[O-]
InChIInChI=1S/C14H22N2O4/c1-4-7-20-14-12(16(17)18)8-11(6-5-10(2)15)9-13(14)19-3/h8-10H,4-7,15H2,1-3H3
InChIKeyHQYVCDAELZRCOS-UHFFFAOYSA-N
MW282.34 g/mol
LogP2.67
Rot. Bonds8

About 4-(3-methoxy-5-nitro-4-propoxyphenyl)butan-2-amine

4-(3-methoxy-5-nitro-4-propoxyphenyl)butan-2-amine (PubChem CID 112720244) has the molecular formula C14H22N2O4 and a molecular weight of 282.34 g/mol. Its IUPAC name is 4-(3-methoxy-5-nitro-4-propoxyphenyl)butan-2-amine.

Molecular Properties

Compound Name4-(3-methoxy-5-nitro-4-propoxyphenyl)butan-2-amine
PubChem CID112720244
Molecular FormulaC14H22N2O4
Molecular Weight282.34 g/mol
Exact Mass282.16
IUPAC Name4-(3-methoxy-5-nitro-4-propoxyphenyl)butan-2-amine
SMILESCCCOc1c(OC)cc(CCC(C)N)cc1[N+](=O)[O-]
InChIInChI=1S/C14H22N2O4/c1-4-7-20-14-12(16(17)18)8-11(6-5-10(2)15)9-13(14)19-3/h8-10H,4-7,15H2,1-3H3
InChIKeyHQYVCDAELZRCOS-UHFFFAOYSA-N
XLogP2.67
TPSA87.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 52.67
H-Bond Donors ≤ 51
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-(4-methoxy-2-nitro-5-propoxyphenyl)butan-2-amine
CID 112720436
4-(2,4-dimethoxy-5-nitrophenyl)butan-2-amine
CID 112720882
1-[3-(4-ethoxy-3-methoxy-5-nitrophenyl)propyl]piperazine
CID 112720291
5-(iodomethyl)-1,2-dimethoxy-3-nitrobenzene
CID 22959553
(2S,5S)-2-(3-methoxy-5-nitro-4-propoxyphenyl)-5-(3,4,5-trimethoxyphenyl)oxolane
CID 15390178
1-(3-chloro-5-methoxy-4-propoxyphenyl)propan-2-amine
CID 54930877
N-[(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]-2H-tetrazol-5-amine
CID 5163998
4-(4-ethyl-3-methoxyphenyl)butan-2-amine
CID 118279101
1-(3-methoxy-5-nitro-4-propoxyphenyl)-1-(3,4,5-trimethoxyphenyl)butane-1,4-diol
CID 67794406
4-(2-aminopropyl)-2-ethoxy-6-nitrophenol
CID 170864581
N-[(E)-(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]-4-propan-2-yloxybenzenesulfonamide
CID 110517640
N-[(E)-(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]aniline
CID 110504876

Frequently Asked Questions

What is the IUPAC name of 4-(3-methoxy-5-nitro-4-propoxyphenyl)butan-2-amine?
The IUPAC name of 4-(3-methoxy-5-nitro-4-propoxyphenyl)butan-2-amine (CID 112720244) is 4-(3-methoxy-5-nitro-4-propoxyphenyl)butan-2-amine.
What is the SMILES notation for 4-(3-methoxy-5-nitro-4-propoxyphenyl)butan-2-amine?
The canonical SMILES for 4-(3-methoxy-5-nitro-4-propoxyphenyl)butan-2-amine is CCCOc1c(OC)cc(CCC(C)N)cc1[N+](=O)[O-].
What is the InChIKey of 4-(3-methoxy-5-nitro-4-propoxyphenyl)butan-2-amine?
The InChIKey is HQYVCDAELZRCOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O4/c1-4-7-20-14-12(16(17)18)8-11(6-5-10(2)15)9-13(14)19-3/h8-10H,4-7,15H2,1-3H3.
What are the key properties of 4-(3-methoxy-5-nitro-4-propoxyphenyl)butan-2-amine?
4-(3-methoxy-5-nitro-4-propoxyphenyl)butan-2-amine has a molecular weight of 282.34 g/mol, XLogP of 2.67, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methoxy-5-nitro-4-propoxyphenyl)butan-2-amine is sourced from PubChem (CID 112720244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).