3-chloro-N-[(3-methoxyphenyl)methyl]-4-propoxyaniline

C17H20ClNO2 — CID 60935346

IUPAC3-chloro-N-[(3-methoxyphenyl)methyl]-4-propoxyaniline
SMILESCCCOc1ccc(NCc2cccc(OC)c2)cc1Cl
InChIInChI=1S/C17H20ClNO2/c1-3-9-21-17-8-7-14(11-16(17)18)19-12-13-5-4-6-15(10-13)20-2/h4-8,10-11,19H,3,9,12H2,1-2H3
InChIKeyHURZBRJLDFVXJZ-UHFFFAOYSA-N
MW305.81 g/mol
LogP4.75
Rot. Bonds7

About 3-chloro-N-[(3-methoxyphenyl)methyl]-4-propoxyaniline

3-chloro-N-[(3-methoxyphenyl)methyl]-4-propoxyaniline (PubChem CID 60935346) has the molecular formula C17H20ClNO2 and a molecular weight of 305.81 g/mol. Its IUPAC name is 3-chloro-N-[(3-methoxyphenyl)methyl]-4-propoxyaniline.

Molecular Properties

Compound Name3-chloro-N-[(3-methoxyphenyl)methyl]-4-propoxyaniline
PubChem CID60935346
Molecular FormulaC17H20ClNO2
Molecular Weight305.81 g/mol
Exact Mass305.12
IUPAC Name3-chloro-N-[(3-methoxyphenyl)methyl]-4-propoxyaniline
SMILESCCCOc1ccc(NCc2cccc(OC)c2)cc1Cl
InChIInChI=1S/C17H20ClNO2/c1-3-9-21-17-8-7-14(11-16(17)18)19-12-13-5-4-6-15(10-13)20-2/h4-8,10-11,19H,3,9,12H2,1-2H3
InChIKeyHURZBRJLDFVXJZ-UHFFFAOYSA-N
XLogP4.75
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.81
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-chloro-4-methoxyphenyl)methyl]-3-propoxyaniline
CID 65022702
3-chloro-N-[(3,5-dimethylphenyl)methyl]-4-propoxyaniline
CID 63451065
N-[(3-chloro-4-methoxyphenyl)methyl]-3-methoxyaniline
CID 65022380
4-chloro-N-[(3-methoxyphenyl)methyl]aniline
CID 4681221
3-chloro-N-[(3-propoxyphenyl)methyl]aniline
CID 39375106
N-[(3-butoxyphenyl)methyl]-3-methoxyaniline
CID 39386916
3-chloro-N-[(4-methylsulfanylphenyl)methyl]-4-propoxyaniline
CID 63450802
3-chloro-4-propoxy-N-(1H-pyrrol-3-ylmethyl)aniline
CID 66409189
3-chloro-N-[(3-chloro-5-fluorophenyl)methyl]-4-propoxyaniline
CID 114452683
N-[(3-ethoxyphenyl)methyl]-3-propoxyaniline
CID 54800526
3-butoxy-N-[(3-propoxyphenyl)methyl]aniline
CID 54800692
2,6-dichloro-N-[(3-propoxyphenyl)methyl]aniline
CID 65467770

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(3-methoxyphenyl)methyl]-4-propoxyaniline?
The IUPAC name of 3-chloro-N-[(3-methoxyphenyl)methyl]-4-propoxyaniline (CID 60935346) is 3-chloro-N-[(3-methoxyphenyl)methyl]-4-propoxyaniline.
What is the SMILES notation for 3-chloro-N-[(3-methoxyphenyl)methyl]-4-propoxyaniline?
The canonical SMILES for 3-chloro-N-[(3-methoxyphenyl)methyl]-4-propoxyaniline is CCCOc1ccc(NCc2cccc(OC)c2)cc1Cl.
What is the InChIKey of 3-chloro-N-[(3-methoxyphenyl)methyl]-4-propoxyaniline?
The InChIKey is HURZBRJLDFVXJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClNO2/c1-3-9-21-17-8-7-14(11-16(17)18)19-12-13-5-4-6-15(10-13)20-2/h4-8,10-11,19H,3,9,12H2,1-2H3.
What are the key properties of 3-chloro-N-[(3-methoxyphenyl)methyl]-4-propoxyaniline?
3-chloro-N-[(3-methoxyphenyl)methyl]-4-propoxyaniline has a molecular weight of 305.81 g/mol, XLogP of 4.75, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(3-methoxyphenyl)methyl]-4-propoxyaniline is sourced from PubChem (CID 60935346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).