3-chloro-4-propoxy-N-[(1-propylimidazol-2-yl)methyl]aniline

C16H22ClN3O — CID 62955275

IUPAC3-chloro-4-propoxy-N-[(1-propylimidazol-2-yl)methyl]aniline
SMILESCCCOc1ccc(NCc2nccn2CCC)cc1Cl
InChIInChI=1S/C16H22ClN3O/c1-3-8-20-9-7-18-16(20)12-19-13-5-6-15(14(17)11-13)21-10-4-2/h5-7,9,11,19H,3-4,8,10,12H2,1-2H3
InChIKeyRWPWTLCFCOFWIX-UHFFFAOYSA-N
MW307.83 g/mol
LogP4.35
Rot. Bonds8

About 3-chloro-4-propoxy-N-[(1-propylimidazol-2-yl)methyl]aniline

3-chloro-4-propoxy-N-[(1-propylimidazol-2-yl)methyl]aniline (PubChem CID 62955275) has the molecular formula C16H22ClN3O and a molecular weight of 307.83 g/mol. Its IUPAC name is 3-chloro-4-propoxy-N-[(1-propylimidazol-2-yl)methyl]aniline.

Molecular Properties

Compound Name3-chloro-4-propoxy-N-[(1-propylimidazol-2-yl)methyl]aniline
PubChem CID62955275
Molecular FormulaC16H22ClN3O
Molecular Weight307.83 g/mol
Exact Mass307.15
IUPAC Name3-chloro-4-propoxy-N-[(1-propylimidazol-2-yl)methyl]aniline
SMILESCCCOc1ccc(NCc2nccn2CCC)cc1Cl
InChIInChI=1S/C16H22ClN3O/c1-3-8-20-9-7-18-16(20)12-19-13-5-6-15(14(17)11-13)21-10-4-2/h5-7,9,11,19H,3-4,8,10,12H2,1-2H3
InChIKeyRWPWTLCFCOFWIX-UHFFFAOYSA-N
XLogP4.35
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.83
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-4-propoxy-N-[(1-propylpyrrol-3-yl)methyl]aniline
CID 66414383
4-[(1-propylimidazol-2-yl)methylamino]benzene-1,2-dicarbonitrile
CID 107788244
3-fluoro-4-methyl-N-[(1-propylimidazol-2-yl)methyl]aniline
CID 62957177
3-chloro-N-[(1-methyltriazol-4-yl)methyl]-4-propoxyaniline
CID 55113512
3-chloro-N-[(1-ethylimidazol-2-yl)methyl]-4-methylaniline
CID 62357562
3-(2-methoxyethoxy)-N-[(1-propylimidazol-2-yl)methyl]aniline
CID 62957381
3-chloro-N-[(3,5-dimethylphenyl)methyl]-4-propoxyaniline
CID 63451065
3-chloro-N-[(4-methylsulfanylphenyl)methyl]-4-propoxyaniline
CID 63450802
3-chloro-4-propoxy-N-(1H-pyrrol-3-ylmethyl)aniline
CID 66409189
4-fluoro-N-[(1-propylimidazol-2-yl)methyl]-3-(trifluoromethyl)aniline
CID 62955979
N-[4-[(1-propylimidazol-2-yl)methylamino]phenyl]acetamide
CID 62956453
methyl N-[4-[(1-propylimidazol-2-yl)methylamino]phenyl]carbamate
CID 62956308

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-propoxy-N-[(1-propylimidazol-2-yl)methyl]aniline?
The IUPAC name of 3-chloro-4-propoxy-N-[(1-propylimidazol-2-yl)methyl]aniline (CID 62955275) is 3-chloro-4-propoxy-N-[(1-propylimidazol-2-yl)methyl]aniline.
What is the SMILES notation for 3-chloro-4-propoxy-N-[(1-propylimidazol-2-yl)methyl]aniline?
The canonical SMILES for 3-chloro-4-propoxy-N-[(1-propylimidazol-2-yl)methyl]aniline is CCCOc1ccc(NCc2nccn2CCC)cc1Cl.
What is the InChIKey of 3-chloro-4-propoxy-N-[(1-propylimidazol-2-yl)methyl]aniline?
The InChIKey is RWPWTLCFCOFWIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN3O/c1-3-8-20-9-7-18-16(20)12-19-13-5-6-15(14(17)11-13)21-10-4-2/h5-7,9,11,19H,3-4,8,10,12H2,1-2H3.
What are the key properties of 3-chloro-4-propoxy-N-[(1-propylimidazol-2-yl)methyl]aniline?
3-chloro-4-propoxy-N-[(1-propylimidazol-2-yl)methyl]aniline has a molecular weight of 307.83 g/mol, XLogP of 4.35, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-propoxy-N-[(1-propylimidazol-2-yl)methyl]aniline is sourced from PubChem (CID 62955275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).