3-chloro-4-propoxy-N-(1H-pyrrol-3-ylmethyl)aniline

C14H17ClN2O — CID 66409189

IUPAC3-chloro-4-propoxy-N-(1H-pyrrol-3-ylmethyl)aniline
SMILESCCCOc1ccc(NCc2cc[nH]c2)cc1Cl
InChIInChI=1S/C14H17ClN2O/c1-2-7-18-14-4-3-12(8-13(14)15)17-10-11-5-6-16-9-11/h3-6,8-9,16-17H,2,7,10H2,1H3
InChIKeyVWEKUUFLUBEPSM-UHFFFAOYSA-N
MW264.76 g/mol
LogP4.07
Rot. Bonds6

About 3-chloro-4-propoxy-N-(1H-pyrrol-3-ylmethyl)aniline

3-chloro-4-propoxy-N-(1H-pyrrol-3-ylmethyl)aniline (PubChem CID 66409189) has the molecular formula C14H17ClN2O and a molecular weight of 264.76 g/mol. Its IUPAC name is 3-chloro-4-propoxy-N-(1H-pyrrol-3-ylmethyl)aniline.

Molecular Properties

Compound Name3-chloro-4-propoxy-N-(1H-pyrrol-3-ylmethyl)aniline
PubChem CID66409189
Molecular FormulaC14H17ClN2O
Molecular Weight264.76 g/mol
Exact Mass264.10
IUPAC Name3-chloro-4-propoxy-N-(1H-pyrrol-3-ylmethyl)aniline
SMILESCCCOc1ccc(NCc2cc[nH]c2)cc1Cl
InChIInChI=1S/C14H17ClN2O/c1-2-7-18-14-4-3-12(8-13(14)15)17-10-11-5-6-16-9-11/h3-6,8-9,16-17H,2,7,10H2,1H3
InChIKeyVWEKUUFLUBEPSM-UHFFFAOYSA-N
XLogP4.07
TPSA37.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.76
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-N-[(3,5-dimethylphenyl)methyl]-4-propoxyaniline
CID 63451065
3-chloro-N-[(3-chloro-5-fluorophenyl)methyl]-4-propoxyaniline
CID 114452683
3-chloro-N-[(4-methylsulfanylphenyl)methyl]-4-propoxyaniline
CID 63450802
3-chloro-4-propoxy-N-[(1-propylpyrrol-3-yl)methyl]aniline
CID 66414383
3-chloro-N-[(3-methoxyphenyl)methyl]-4-propoxyaniline
CID 60935346
3-ethoxy-4-methoxy-N-(1H-pyrrol-3-ylmethyl)aniline
CID 66407427
3-chloro-N-[(2-methyl-1H-imidazol-5-yl)methyl]-4-propoxyaniline
CID 55114654
3-chloro-N-[(1-methyltriazol-4-yl)methyl]-4-propoxyaniline
CID 55113512
3-chloro-4-propoxy-N-[(1-propylimidazol-2-yl)methyl]aniline
CID 62955275
3-chloro-N-[(4-fluoro-2-methylphenyl)methyl]-4-propoxyaniline
CID 63451154
5-[(3-chloro-4-propoxyanilino)methyl]furan-2-carboxylic acid
CID 63317381
3-chloro-N-(piperidin-4-ylmethyl)-4-propoxyaniline
CID 79707222

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-propoxy-N-(1H-pyrrol-3-ylmethyl)aniline?
The IUPAC name of 3-chloro-4-propoxy-N-(1H-pyrrol-3-ylmethyl)aniline (CID 66409189) is 3-chloro-4-propoxy-N-(1H-pyrrol-3-ylmethyl)aniline.
What is the SMILES notation for 3-chloro-4-propoxy-N-(1H-pyrrol-3-ylmethyl)aniline?
The canonical SMILES for 3-chloro-4-propoxy-N-(1H-pyrrol-3-ylmethyl)aniline is CCCOc1ccc(NCc2cc[nH]c2)cc1Cl.
What is the InChIKey of 3-chloro-4-propoxy-N-(1H-pyrrol-3-ylmethyl)aniline?
The InChIKey is VWEKUUFLUBEPSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O/c1-2-7-18-14-4-3-12(8-13(14)15)17-10-11-5-6-16-9-11/h3-6,8-9,16-17H,2,7,10H2,1H3.
What are the key properties of 3-chloro-4-propoxy-N-(1H-pyrrol-3-ylmethyl)aniline?
3-chloro-4-propoxy-N-(1H-pyrrol-3-ylmethyl)aniline has a molecular weight of 264.76 g/mol, XLogP of 4.07, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-propoxy-N-(1H-pyrrol-3-ylmethyl)aniline is sourced from PubChem (CID 66409189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).