(5-methoxy-2-nitro-4-pentoxyphenyl)methanamine

C13H20N2O4 — CID 43311550

IUPAC(5-methoxy-2-nitro-4-pentoxyphenyl)methanamine
SMILESCCCCCOc1cc([N+](=O)[O-])c(CN)cc1OC
InChIInChI=1S/C13H20N2O4/c1-3-4-5-6-19-13-8-11(15(16)17)10(9-14)7-12(13)18-2/h7-8H,3-6,9,14H2,1-2H3
InChIKeyNBDQJZGDOFJQCY-UHFFFAOYSA-N
MW268.31 g/mol
LogP2.63
Rot. Bonds8

About (5-methoxy-2-nitro-4-pentoxyphenyl)methanamine

(5-methoxy-2-nitro-4-pentoxyphenyl)methanamine (PubChem CID 43311550) has the molecular formula C13H20N2O4 and a molecular weight of 268.31 g/mol. Its IUPAC name is (5-methoxy-2-nitro-4-pentoxyphenyl)methanamine.

Molecular Properties

Compound Name(5-methoxy-2-nitro-4-pentoxyphenyl)methanamine
PubChem CID43311550
Molecular FormulaC13H20N2O4
Molecular Weight268.31 g/mol
Exact Mass268.14
IUPAC Name(5-methoxy-2-nitro-4-pentoxyphenyl)methanamine
SMILESCCCCCOc1cc([N+](=O)[O-])c(CN)cc1OC
InChIInChI=1S/C13H20N2O4/c1-3-4-5-6-19-13-8-11(15(16)17)10(9-14)7-12(13)18-2/h7-8H,3-6,9,14H2,1-2H3
InChIKeyNBDQJZGDOFJQCY-UHFFFAOYSA-N
XLogP2.63
TPSA87.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 52.63
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

4-[4-(aminomethyl)-2-methoxy-5-nitrophenoxy]butanoic acid
CID 91418392
1,2-dihexadecoxy-4,5-dinitrobenzene
CID 56641644
4-hexoxy-5-methoxy-2-nitrobenzaldehyde
CID 43311603
4-[(5-methoxy-2-nitro-4-propoxyphenyl)methoxy]butane-1-thiol
CID 89253882
2-(5-ethoxy-4-methoxy-2-nitrophenyl)ethanamine
CID 112720413
N-[(4-methoxy-2-nitro-5-propoxyphenyl)methyl]ethanamine
CID 112720449
4-(4-methoxy-2-nitro-5-propoxyphenyl)butan-2-amine
CID 112720436
4-[5-(2-butoxy-4-carboxy-5-nitrophenoxy)pentoxy]-5-methoxy-2-nitrobenzoic acid
CID 90433166
[4-(2-ethylsulfonylethoxy)-5-methoxy-2-nitrophenyl]methanol
CID 43807940
[4-[(5-bromothiophen-2-yl)methoxy]-5-methoxy-2-nitrophenyl]methanamine
CID 60887237
(4-ethoxy-5-methoxy-2-nitrophenyl)methanol
CID 43311689
[5-methoxy-2-nitro-4-(2-nitroethoxy)phenyl]methanol
CID 139644749

Frequently Asked Questions

What is the IUPAC name of (5-methoxy-2-nitro-4-pentoxyphenyl)methanamine?
The IUPAC name of (5-methoxy-2-nitro-4-pentoxyphenyl)methanamine (CID 43311550) is (5-methoxy-2-nitro-4-pentoxyphenyl)methanamine.
What is the SMILES notation for (5-methoxy-2-nitro-4-pentoxyphenyl)methanamine?
The canonical SMILES for (5-methoxy-2-nitro-4-pentoxyphenyl)methanamine is CCCCCOc1cc([N+](=O)[O-])c(CN)cc1OC.
What is the InChIKey of (5-methoxy-2-nitro-4-pentoxyphenyl)methanamine?
The InChIKey is NBDQJZGDOFJQCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4/c1-3-4-5-6-19-13-8-11(15(16)17)10(9-14)7-12(13)18-2/h7-8H,3-6,9,14H2,1-2H3.
What are the key properties of (5-methoxy-2-nitro-4-pentoxyphenyl)methanamine?
(5-methoxy-2-nitro-4-pentoxyphenyl)methanamine has a molecular weight of 268.31 g/mol, XLogP of 2.63, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methoxy-2-nitro-4-pentoxyphenyl)methanamine is sourced from PubChem (CID 43311550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).