3-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-methoxybenzene-1,3-diamine

C14H23N3O — CID 80723151

IUPAC3-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-methoxybenzene-1,3-diamine
SMILESCCN1CCCC1CNc1cc(N)cc(OC)c1
InChIInChI=1S/C14H23N3O/c1-3-17-6-4-5-13(17)10-16-12-7-11(15)8-14(9-12)18-2/h7-9,13,16H,3-6,10,15H2,1-2H3
InChIKeyRFIDBRYMCYIWIV-UHFFFAOYSA-N
MW249.36 g/mol
LogP2.17
Rot. Bonds5

About 3-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-methoxybenzene-1,3-diamine

3-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-methoxybenzene-1,3-diamine (PubChem CID 80723151) has the molecular formula C14H23N3O and a molecular weight of 249.36 g/mol. Its IUPAC name is 3-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-methoxybenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-methoxybenzene-1,3-diamine
PubChem CID80723151
Molecular FormulaC14H23N3O
Molecular Weight249.36 g/mol
Exact Mass249.18
IUPAC Name3-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-methoxybenzene-1,3-diamine
SMILESCCN1CCCC1CNc1cc(N)cc(OC)c1
InChIInChI=1S/C14H23N3O/c1-3-17-6-4-5-13(17)10-16-12-7-11(15)8-14(9-12)18-2/h7-9,13,16H,3-6,10,15H2,1-2H3
InChIKeyRFIDBRYMCYIWIV-UHFFFAOYSA-N
XLogP2.17
TPSA50.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.36
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-amino-5-[(1-ethylpyrrolidin-2-yl)methylamino]benzenesulfonamide
CID 60987259
5-methoxy-3-N-[(1-methylpiperidin-4-yl)methyl]benzene-1,3-diamine
CID 80739096
2-N-[(1-ethylpyrrolidin-2-yl)methyl]pyrimidine-2,5-diamine
CID 61146431
2-chloro-1-N-[(1-ethylpyrrolidin-2-yl)methyl]benzene-1,4-diamine
CID 43115512
5-amino-3-[(1-ethylpyrrolidin-2-yl)methylamino]-2-methylbenzenesulfonamide
CID 79899490
5-methoxy-3-N-(oxan-2-ylmethyl)benzene-1,3-diamine
CID 80739281
1-[(2R)-1-ethylpyrrolidin-2-yl]-N-[(4-methoxyphenyl)methyl]methanamine
CID 834575
1-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3-(3-methoxyphenyl)thiourea
CID 2534609
N-[(1-ethylpyrrolidin-2-yl)methyl]-6-methoxypyrimidin-4-amine
CID 66325160
4-N-[(1-ethylpiperidin-2-yl)methyl]-6-methoxypyrimidine-2,4-diamine
CID 134708598
1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(2,4,6-trimethoxyphenyl)methyl]guanidine
CID 111263049
5-bromo-N-[(1-ethylpyrrolidin-2-yl)methyl]pyridin-3-amine
CID 104531544

Frequently Asked Questions

What is the IUPAC name of 3-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-methoxybenzene-1,3-diamine?
The IUPAC name of 3-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-methoxybenzene-1,3-diamine (CID 80723151) is 3-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-methoxybenzene-1,3-diamine.
What is the SMILES notation for 3-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-methoxybenzene-1,3-diamine?
The canonical SMILES for 3-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-methoxybenzene-1,3-diamine is CCN1CCCC1CNc1cc(N)cc(OC)c1.
What is the InChIKey of 3-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-methoxybenzene-1,3-diamine?
The InChIKey is RFIDBRYMCYIWIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O/c1-3-17-6-4-5-13(17)10-16-12-7-11(15)8-14(9-12)18-2/h7-9,13,16H,3-6,10,15H2,1-2H3.
What are the key properties of 3-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-methoxybenzene-1,3-diamine?
3-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-methoxybenzene-1,3-diamine has a molecular weight of 249.36 g/mol, XLogP of 2.17, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-methoxybenzene-1,3-diamine is sourced from PubChem (CID 80723151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).