2-[3-(3-ethylpyrrol-1-yl)propoxy]benzene-1,4-diamine

C15H21N3O — CID 176909469

IUPAC2-[3-(3-ethylpyrrol-1-yl)propoxy]benzene-1,4-diamine
SMILESCCc1ccn(CCCOc2cc(N)ccc2N)c1
InChIInChI=1S/C15H21N3O/c1-2-12-6-8-18(11-12)7-3-9-19-15-10-13(16)4-5-14(15)17/h4-6,8,10-11H,2-3,7,9,16-17H2,1H3
InChIKeyVPQZMVWQXHYNCR-UHFFFAOYSA-N
MW259.35 g/mol
LogP2.68
Rot. Bonds6

About 2-[3-(3-ethylpyrrol-1-yl)propoxy]benzene-1,4-diamine

2-[3-(3-ethylpyrrol-1-yl)propoxy]benzene-1,4-diamine (PubChem CID 176909469) has the molecular formula C15H21N3O and a molecular weight of 259.35 g/mol. Its IUPAC name is 2-[3-(3-ethylpyrrol-1-yl)propoxy]benzene-1,4-diamine.

Molecular Properties

Compound Name2-[3-(3-ethylpyrrol-1-yl)propoxy]benzene-1,4-diamine
PubChem CID176909469
Molecular FormulaC15H21N3O
Molecular Weight259.35 g/mol
Exact Mass259.17
IUPAC Name2-[3-(3-ethylpyrrol-1-yl)propoxy]benzene-1,4-diamine
SMILESCCc1ccn(CCCOc2cc(N)ccc2N)c1
InChIInChI=1S/C15H21N3O/c1-2-12-6-8-18(11-12)7-3-9-19-15-10-13(16)4-5-14(15)17/h4-6,8,10-11H,2-3,7,9,16-17H2,1H3
InChIKeyVPQZMVWQXHYNCR-UHFFFAOYSA-N
XLogP2.68
TPSA66.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Isamoltan
CID 127404
2-(Pyridin-3-ylmethoxy)aniline
CID 8027171
3-[(Pyridin-3-yl)methoxy]aniline
CID 13688374
2-Propanol, 1-((1-methylethyl)amino)-3-(2-(1H-pyrrol-1-yl)phenoxy)-, hydrochloride (1:1)
CID 127403
N-(2,5-diethoxyphenyl)-3-(1H-pyrrol-1-yl)propanamide
CID 3239178
N-(2,5-dimethoxyphenyl)-3-(1H-pyrrol-1-yl)propanamide
CID 3241935
4-(2,5-Dimethyl-1H-pyrrol-1-yl)-3-methoxyaniline
CID 776843
Isamoltan, (R)-
CID 6604790
4-[3-[(dimethylamino)methyl]pyrrol-1-yl]-2-(2-piperidin-1-ylethoxy)-N-(3-piperidin-1-ylpropyl)aniline
CID 145979423
3-[[4-[(4-Pyrrolidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]methoxy]aniline bromide
CID 72698014
1-(3-Methoxyphenyl)-1H-pyrrole
CID 272420
Isonicotinamidine, N-(2,5-dimethoxyphenyl)-
CID 31992

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-ethylpyrrol-1-yl)propoxy]benzene-1,4-diamine?
The IUPAC name of 2-[3-(3-ethylpyrrol-1-yl)propoxy]benzene-1,4-diamine (CID 176909469) is 2-[3-(3-ethylpyrrol-1-yl)propoxy]benzene-1,4-diamine.
What is the SMILES notation for 2-[3-(3-ethylpyrrol-1-yl)propoxy]benzene-1,4-diamine?
The canonical SMILES for 2-[3-(3-ethylpyrrol-1-yl)propoxy]benzene-1,4-diamine is CCc1ccn(CCCOc2cc(N)ccc2N)c1.
What is the InChIKey of 2-[3-(3-ethylpyrrol-1-yl)propoxy]benzene-1,4-diamine?
The InChIKey is VPQZMVWQXHYNCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O/c1-2-12-6-8-18(11-12)7-3-9-19-15-10-13(16)4-5-14(15)17/h4-6,8,10-11H,2-3,7,9,16-17H2,1H3.
What are the key properties of 2-[3-(3-ethylpyrrol-1-yl)propoxy]benzene-1,4-diamine?
2-[3-(3-ethylpyrrol-1-yl)propoxy]benzene-1,4-diamine has a molecular weight of 259.35 g/mol, XLogP of 2.68, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-ethylpyrrol-1-yl)propoxy]benzene-1,4-diamine is sourced from PubChem (CID 176909469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).