1-N-[(3-methoxyphenyl)methyl]-4-nitrobenzene-1,3-diamine

C14H15N3O3 — CID 106749024

IUPAC1-N-[(3-methoxyphenyl)methyl]-4-nitrobenzene-1,3-diamine
SMILESCOc1cccc(CNc2ccc([N+](=O)[O-])c(N)c2)c1
InChIInChI=1S/C14H15N3O3/c1-20-12-4-2-3-10(7-12)9-16-11-5-6-14(17(18)19)13(15)8-11/h2-8,16H,9,15H2,1H3
InChIKeyNNXISHQDBKIXPY-UHFFFAOYSA-N
MW273.29 g/mol
LogP2.80
Rot. Bonds5

About 1-N-[(3-methoxyphenyl)methyl]-4-nitrobenzene-1,3-diamine

1-N-[(3-methoxyphenyl)methyl]-4-nitrobenzene-1,3-diamine (PubChem CID 106749024) has the molecular formula C14H15N3O3 and a molecular weight of 273.29 g/mol. Its IUPAC name is 1-N-[(3-methoxyphenyl)methyl]-4-nitrobenzene-1,3-diamine.

Molecular Properties

Compound Name1-N-[(3-methoxyphenyl)methyl]-4-nitrobenzene-1,3-diamine
PubChem CID106749024
Molecular FormulaC14H15N3O3
Molecular Weight273.29 g/mol
Exact Mass273.11
IUPAC Name1-N-[(3-methoxyphenyl)methyl]-4-nitrobenzene-1,3-diamine
SMILESCOc1cccc(CNc2ccc([N+](=O)[O-])c(N)c2)c1
InChIInChI=1S/C14H15N3O3/c1-20-12-4-2-3-10(7-12)9-16-11-5-6-14(17(18)19)13(15)8-11/h2-8,16H,9,15H2,1H3
InChIKeyNNXISHQDBKIXPY-UHFFFAOYSA-N
XLogP2.80
TPSA90.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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-methoxyphenyl)methyl]-3-methyl-4-nitroaniline
CID 47264174
4-bromo-N-[(3-methoxyphenyl)methyl]-3-nitroaniline
CID 79768135
5-[(3-methoxyphenyl)methoxy]-2-nitroaniline
CID 106751925
5-fluoro-N-[(3-methoxyphenyl)methyl]-2-nitroaniline
CID 62377280
1-N-[(3,4-difluorophenyl)methyl]-4-nitrobenzene-1,3-diamine
CID 106749175
N-[(3-methoxyphenyl)methyl]-4-methyl-2-nitroaniline
CID 43718638
4-chloro-N-[(3-methoxyphenyl)methyl]-2-nitroaniline
CID 9111194
4-[(3-methoxyphenyl)methylamino]-3-nitrobenzamide
CID 9111224
3-methoxy-N-[(2-nitrophenyl)methyl]aniline
CID 28585602
4-chloro-N-[(3-ethoxyphenyl)methyl]-3-nitroaniline
CID 60872179
N-[(3-methoxyphenyl)methyl]-4-methylaniline
CID 23255337
1-(3-methoxyphenyl)-N-[(2-nitrophenyl)methyl]methanamine
CID 60663527

Frequently Asked Questions

What is the IUPAC name of 1-N-[(3-methoxyphenyl)methyl]-4-nitrobenzene-1,3-diamine?
The IUPAC name of 1-N-[(3-methoxyphenyl)methyl]-4-nitrobenzene-1,3-diamine (CID 106749024) is 1-N-[(3-methoxyphenyl)methyl]-4-nitrobenzene-1,3-diamine.
What is the SMILES notation for 1-N-[(3-methoxyphenyl)methyl]-4-nitrobenzene-1,3-diamine?
The canonical SMILES for 1-N-[(3-methoxyphenyl)methyl]-4-nitrobenzene-1,3-diamine is COc1cccc(CNc2ccc([N+](=O)[O-])c(N)c2)c1.
What is the InChIKey of 1-N-[(3-methoxyphenyl)methyl]-4-nitrobenzene-1,3-diamine?
The InChIKey is NNXISHQDBKIXPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O3/c1-20-12-4-2-3-10(7-12)9-16-11-5-6-14(17(18)19)13(15)8-11/h2-8,16H,9,15H2,1H3.
What are the key properties of 1-N-[(3-methoxyphenyl)methyl]-4-nitrobenzene-1,3-diamine?
1-N-[(3-methoxyphenyl)methyl]-4-nitrobenzene-1,3-diamine has a molecular weight of 273.29 g/mol, XLogP of 2.80, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(3-methoxyphenyl)methyl]-4-nitrobenzene-1,3-diamine is sourced from PubChem (CID 106749024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).