3-chloro-5-methoxy-4-[3-[(3R)-3-methylpiperidin-1-yl]propoxy]aniline

C16H25ClN2O2 — CID 129362158

IUPAC3-chloro-5-methoxy-4-[3-[(3R)-3-methylpiperidin-1-yl]propoxy]aniline
SMILESCOc1cc(N)cc(Cl)c1OCCCN1CCC[C@@H](C)C1
InChIInChI=1S/C16H25ClN2O2/c1-12-5-3-6-19(11-12)7-4-8-21-16-14(17)9-13(18)10-15(16)20-2/h9-10,12H,3-8,11,18H2,1-2H3/t12-/m1/s1
InChIKeyLGCOQOVCNSXNJV-GFCCVEGCSA-N
MW312.84 g/mol
LogP3.43
Rot. Bonds6

About 3-chloro-5-methoxy-4-[3-[(3R)-3-methylpiperidin-1-yl]propoxy]aniline

3-chloro-5-methoxy-4-[3-[(3R)-3-methylpiperidin-1-yl]propoxy]aniline (PubChem CID 129362158) has the molecular formula C16H25ClN2O2 and a molecular weight of 312.84 g/mol. Its IUPAC name is 3-chloro-5-methoxy-4-[3-[(3R)-3-methylpiperidin-1-yl]propoxy]aniline.

Molecular Properties

Compound Name3-chloro-5-methoxy-4-[3-[(3R)-3-methylpiperidin-1-yl]propoxy]aniline
PubChem CID129362158
Molecular FormulaC16H25ClN2O2
Molecular Weight312.84 g/mol
Exact Mass312.16
IUPAC Name3-chloro-5-methoxy-4-[3-[(3R)-3-methylpiperidin-1-yl]propoxy]aniline
SMILESCOc1cc(N)cc(Cl)c1OCCCN1CCC[C@@H](C)C1
InChIInChI=1S/C16H25ClN2O2/c1-12-5-3-6-19(11-12)7-4-8-21-16-14(17)9-13(18)10-15(16)20-2/h9-10,12H,3-8,11,18H2,1-2H3/t12-/m1/s1
InChIKeyLGCOQOVCNSXNJV-GFCCVEGCSA-N
XLogP3.43
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.84
LogP ≤ 53.43
H-Bond Donors ≤ 51
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

(3R)-1-[3-(2-chloro-5-methylphenoxy)propyl]-3-methylpiperidine
CID 2181266
4-[3-(2,6-dimethylmorpholin-4-yl)propoxy]-3,5-dimethoxyaniline
CID 67274115
(3R)-1-[2-(2-chloro-4,6-dimethylphenoxy)ethyl]-3-methylpiperidine
CID 887574
1-[3-(4-chloro-3-ethylphenoxy)propyl]-3-methylpiperidine
CID 2935991
(3S)-1-[3-(2-ethoxyphenoxy)propyl]-3-methylpiperidine
CID 2300052
3-chloro-5-methoxy-N-[1-(3-methylpiperidin-1-yl)propan-2-yl]-4-propoxybenzamide
CID 60572226
(3S)-1-[3-(2-methoxy-4-prop-2-enylphenoxy)propyl]-3-methylpiperidine
CID 2182848
1-[2-[2-(2-methoxyphenoxy)ethoxy]ethyl]-3-methylpiperidine
CID 2934115
(3R)-3-methyl-1-[3-(4-methylphenoxy)propyl]piperidine
CID 2181992
4-[2-[(3R)-3-methylpiperidin-1-yl]ethoxy]aniline
CID 40788770
3,5-dichloro-4-(2-piperidin-1-ylethoxy)aniline
CID 106891018
4-methoxy-3-[(3-methylpiperidin-1-yl)methyl]aniline
CID 43134589

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-methoxy-4-[3-[(3R)-3-methylpiperidin-1-yl]propoxy]aniline?
The IUPAC name of 3-chloro-5-methoxy-4-[3-[(3R)-3-methylpiperidin-1-yl]propoxy]aniline (CID 129362158) is 3-chloro-5-methoxy-4-[3-[(3R)-3-methylpiperidin-1-yl]propoxy]aniline.
What is the SMILES notation for 3-chloro-5-methoxy-4-[3-[(3R)-3-methylpiperidin-1-yl]propoxy]aniline?
The canonical SMILES for 3-chloro-5-methoxy-4-[3-[(3R)-3-methylpiperidin-1-yl]propoxy]aniline is COc1cc(N)cc(Cl)c1OCCCN1CCC[C@@H](C)C1.
What is the InChIKey of 3-chloro-5-methoxy-4-[3-[(3R)-3-methylpiperidin-1-yl]propoxy]aniline?
The InChIKey is LGCOQOVCNSXNJV-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H25ClN2O2/c1-12-5-3-6-19(11-12)7-4-8-21-16-14(17)9-13(18)10-15(16)20-2/h9-10,12H,3-8,11,18H2,1-2H3/t12-/m1/s1.
What are the key properties of 3-chloro-5-methoxy-4-[3-[(3R)-3-methylpiperidin-1-yl]propoxy]aniline?
3-chloro-5-methoxy-4-[3-[(3R)-3-methylpiperidin-1-yl]propoxy]aniline has a molecular weight of 312.84 g/mol, XLogP of 3.43, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-methoxy-4-[3-[(3R)-3-methylpiperidin-1-yl]propoxy]aniline is sourced from PubChem (CID 129362158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).