3-chloro-4-propoxy-N-[(1-propylpyrrol-3-yl)methyl]aniline

C17H23ClN2O — CID 66414383

IUPAC3-chloro-4-propoxy-N-[(1-propylpyrrol-3-yl)methyl]aniline
SMILESCCCOc1ccc(NCc2ccn(CCC)c2)cc1Cl
InChIInChI=1S/C17H23ClN2O/c1-3-8-20-9-7-14(13-20)12-19-15-5-6-17(16(18)11-15)21-10-4-2/h5-7,9,11,13,19H,3-4,8,10,12H2,1-2H3
InChIKeyJICMOIUIFNIUQN-UHFFFAOYSA-N
MW306.84 g/mol
LogP4.95
Rot. Bonds8

About 3-chloro-4-propoxy-N-[(1-propylpyrrol-3-yl)methyl]aniline

3-chloro-4-propoxy-N-[(1-propylpyrrol-3-yl)methyl]aniline (PubChem CID 66414383) has the molecular formula C17H23ClN2O and a molecular weight of 306.84 g/mol. Its IUPAC name is 3-chloro-4-propoxy-N-[(1-propylpyrrol-3-yl)methyl]aniline.

Molecular Properties

Compound Name3-chloro-4-propoxy-N-[(1-propylpyrrol-3-yl)methyl]aniline
PubChem CID66414383
Molecular FormulaC17H23ClN2O
Molecular Weight306.84 g/mol
Exact Mass306.15
IUPAC Name3-chloro-4-propoxy-N-[(1-propylpyrrol-3-yl)methyl]aniline
SMILESCCCOc1ccc(NCc2ccn(CCC)c2)cc1Cl
InChIInChI=1S/C17H23ClN2O/c1-3-8-20-9-7-14(13-20)12-19-15-5-6-17(16(18)11-15)21-10-4-2/h5-7,9,11,13,19H,3-4,8,10,12H2,1-2H3
InChIKeyJICMOIUIFNIUQN-UHFFFAOYSA-N
XLogP4.95
TPSA26.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.84
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze 3-chloro-4-propoxy-N-[(1-propylpyrrol-3-yl)methyl]aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-chloro-4-methoxy-N-[(1-propylpyrrol-3-yl)methyl]aniline
CID 66397516
3-chloro-4-ethoxy-N-[(1-ethylpyrrol-3-yl)methyl]aniline
CID 66413799
3-chloro-N-[(3,5-dimethylphenyl)methyl]-4-propoxyaniline
CID 63451065
2-chloro-4-[(1-propylpyrrol-3-yl)methylamino]benzonitrile
CID 66397556
3-ethoxy-4-methoxy-N-[(1-propylpyrrol-3-yl)methyl]aniline
CID 66416311
3-chloro-4-propoxy-N-(1H-pyrrol-3-ylmethyl)aniline
CID 66409189
3-bromo-4-methoxy-N-[(1-propylpyrrol-3-yl)methyl]aniline
CID 66416185
3-chloro-4-propoxy-N-[(1-propylimidazol-2-yl)methyl]aniline
CID 62955275
3,5-dichloro-N-[(1-propylpyrrol-3-yl)methyl]aniline
CID 66399850
3-chloro-N-[(4-methylsulfanylphenyl)methyl]-4-propoxyaniline
CID 63450802
3-chloro-N-[(1-methyltriazol-4-yl)methyl]-4-propoxyaniline
CID 55113512
3-chloro-N-[(3-chloro-5-fluorophenyl)methyl]-4-propoxyaniline
CID 114452683

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-propoxy-N-[(1-propylpyrrol-3-yl)methyl]aniline?
The IUPAC name of 3-chloro-4-propoxy-N-[(1-propylpyrrol-3-yl)methyl]aniline (CID 66414383) is 3-chloro-4-propoxy-N-[(1-propylpyrrol-3-yl)methyl]aniline.
What is the SMILES notation for 3-chloro-4-propoxy-N-[(1-propylpyrrol-3-yl)methyl]aniline?
The canonical SMILES for 3-chloro-4-propoxy-N-[(1-propylpyrrol-3-yl)methyl]aniline is CCCOc1ccc(NCc2ccn(CCC)c2)cc1Cl.
What is the InChIKey of 3-chloro-4-propoxy-N-[(1-propylpyrrol-3-yl)methyl]aniline?
The InChIKey is JICMOIUIFNIUQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClN2O/c1-3-8-20-9-7-14(13-20)12-19-15-5-6-17(16(18)11-15)21-10-4-2/h5-7,9,11,13,19H,3-4,8,10,12H2,1-2H3.
What are the key properties of 3-chloro-4-propoxy-N-[(1-propylpyrrol-3-yl)methyl]aniline?
3-chloro-4-propoxy-N-[(1-propylpyrrol-3-yl)methyl]aniline has a molecular weight of 306.84 g/mol, XLogP of 4.95, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-propoxy-N-[(1-propylpyrrol-3-yl)methyl]aniline is sourced from PubChem (CID 66414383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).