1-N-(2-methoxyethyl)-4-nitro-1-N-(pyrrolidin-2-ylmethyl)benzene-1,3-diamine

C14H22N4O3 — CID 106750035

IUPAC1-N-(2-methoxyethyl)-4-nitro-1-N-(pyrrolidin-2-ylmethyl)benzene-1,3-diamine
SMILESCOCCN(CC1CCCN1)c1ccc([N+](=O)[O-])c(N)c1
InChIInChI=1S/C14H22N4O3/c1-21-8-7-17(10-11-3-2-6-16-11)12-4-5-14(18(19)20)13(15)9-12/h4-5,9,11,16H,2-3,6-8,10,15H2,1H3
InChIKeyIHSFPWPLCPXKNG-UHFFFAOYSA-N
MW294.35 g/mol
LogP1.38
Rot. Bonds7

About 1-N-(2-methoxyethyl)-4-nitro-1-N-(pyrrolidin-2-ylmethyl)benzene-1,3-diamine

1-N-(2-methoxyethyl)-4-nitro-1-N-(pyrrolidin-2-ylmethyl)benzene-1,3-diamine (PubChem CID 106750035) has the molecular formula C14H22N4O3 and a molecular weight of 294.35 g/mol. Its IUPAC name is 1-N-(2-methoxyethyl)-4-nitro-1-N-(pyrrolidin-2-ylmethyl)benzene-1,3-diamine.

Molecular Properties

Compound Name1-N-(2-methoxyethyl)-4-nitro-1-N-(pyrrolidin-2-ylmethyl)benzene-1,3-diamine
PubChem CID106750035
Molecular FormulaC14H22N4O3
Molecular Weight294.35 g/mol
Exact Mass294.17
IUPAC Name1-N-(2-methoxyethyl)-4-nitro-1-N-(pyrrolidin-2-ylmethyl)benzene-1,3-diamine
SMILESCOCCN(CC1CCCN1)c1ccc([N+](=O)[O-])c(N)c1
InChIInChI=1S/C14H22N4O3/c1-21-8-7-17(10-11-3-2-6-16-11)12-4-5-14(18(19)20)13(15)9-12/h4-5,9,11,16H,2-3,6-8,10,15H2,1H3
InChIKeyIHSFPWPLCPXKNG-UHFFFAOYSA-N
XLogP1.38
TPSA93.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

1-N-ethyl-1-N-(2-methoxyethyl)-4-nitrobenzene-1,3-diamine
CID 106751571
N-(2-methoxyethyl)-2-methyl-6-nitro-N-(pyrrolidin-2-ylmethyl)aniline
CID 106620942
N-(2-methoxyethyl)-2-methyl-4-nitro-N-(pyrrolidin-2-ylmethyl)aniline
CID 106620883
2-bromo-4-[2-methoxyethyl(pyrrolidin-2-ylmethyl)amino]benzamide
CID 107280969
5-methoxy-2-nitro-N-propyl-N-(pyrrolidin-2-ylmethyl)aniline
CID 106619608
N-(2-methoxyethyl)-5-nitro-N-(pyrrolidin-2-ylmethyl)-1,3-thiazol-2-amine
CID 106620958
5-[2-methoxyethyl(pyrrolidin-2-ylmethyl)amino]pyridine-2-carbonitrile
CID 106621125
5-chloro-N-ethyl-2-nitro-N-(pyrrolidin-2-ylmethyl)aniline
CID 106619287
5-[methyl(pyrrolidin-2-ylmethyl)amino]-2-nitrobenzonitrile
CID 106618500
3-bromo-5-[2-methoxyethyl(pyrrolidin-2-ylmethyl)amino]benzonitrile
CID 106620864
6-N-ethyl-3-nitro-6-N-(piperidin-2-ylmethyl)pyridine-2,6-diamine
CID 106641902
N-[(5-fluoro-2-nitrophenyl)methyl]-N-methyl-1-pyrrolidin-2-ylmethanamine
CID 106614171

Frequently Asked Questions

What is the IUPAC name of 1-N-(2-methoxyethyl)-4-nitro-1-N-(pyrrolidin-2-ylmethyl)benzene-1,3-diamine?
The IUPAC name of 1-N-(2-methoxyethyl)-4-nitro-1-N-(pyrrolidin-2-ylmethyl)benzene-1,3-diamine (CID 106750035) is 1-N-(2-methoxyethyl)-4-nitro-1-N-(pyrrolidin-2-ylmethyl)benzene-1,3-diamine.
What is the SMILES notation for 1-N-(2-methoxyethyl)-4-nitro-1-N-(pyrrolidin-2-ylmethyl)benzene-1,3-diamine?
The canonical SMILES for 1-N-(2-methoxyethyl)-4-nitro-1-N-(pyrrolidin-2-ylmethyl)benzene-1,3-diamine is COCCN(CC1CCCN1)c1ccc([N+](=O)[O-])c(N)c1.
What is the InChIKey of 1-N-(2-methoxyethyl)-4-nitro-1-N-(pyrrolidin-2-ylmethyl)benzene-1,3-diamine?
The InChIKey is IHSFPWPLCPXKNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O3/c1-21-8-7-17(10-11-3-2-6-16-11)12-4-5-14(18(19)20)13(15)9-12/h4-5,9,11,16H,2-3,6-8,10,15H2,1H3.
What are the key properties of 1-N-(2-methoxyethyl)-4-nitro-1-N-(pyrrolidin-2-ylmethyl)benzene-1,3-diamine?
1-N-(2-methoxyethyl)-4-nitro-1-N-(pyrrolidin-2-ylmethyl)benzene-1,3-diamine has a molecular weight of 294.35 g/mol, XLogP of 1.38, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(2-methoxyethyl)-4-nitro-1-N-(pyrrolidin-2-ylmethyl)benzene-1,3-diamine is sourced from PubChem (CID 106750035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).