4-[4-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]phenyl]cyclohexan-1-amine

C21H34N2O — CID 143322433

IUPAC4-[4-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]phenyl]cyclohexan-1-amine
SMILESC[C@H]1CCCN(CCCOc2ccc(C3CCC(N)CC3)cc2)C1
InChIInChI=1S/C21H34N2O/c1-17-4-2-13-23(16-17)14-3-15-24-21-11-7-19(8-12-21)18-5-9-20(22)10-6-18/h7-8,11-12,17-18,20H,2-6,9-10,13-16,22H2,1H3/t17-,18?,20?/m0/s1
InChIKeyKWHQVAQGMSDYTD-ZJRDLVKKSA-N
MW330.52 g/mol
LogP4.17
Rot. Bonds6

About 4-[4-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]phenyl]cyclohexan-1-amine

4-[4-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]phenyl]cyclohexan-1-amine (PubChem CID 143322433) has the molecular formula C21H34N2O and a molecular weight of 330.52 g/mol. Its IUPAC name is 4-[4-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]phenyl]cyclohexan-1-amine.

Molecular Properties

Compound Name4-[4-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]phenyl]cyclohexan-1-amine
PubChem CID143322433
Molecular FormulaC21H34N2O
Molecular Weight330.52 g/mol
Exact Mass330.27
IUPAC Name4-[4-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]phenyl]cyclohexan-1-amine
SMILESC[C@H]1CCCN(CCCOc2ccc(C3CCC(N)CC3)cc2)C1
InChIInChI=1S/C21H34N2O/c1-17-4-2-13-23(16-17)14-3-15-24-21-11-7-19(8-12-21)18-5-9-20(22)10-6-18/h7-8,11-12,17-18,20H,2-6,9-10,13-16,22H2,1H3/t17-,18?,20?/m0/s1
InChIKeyKWHQVAQGMSDYTD-ZJRDLVKKSA-N
XLogP4.17
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.52
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(3R)-3-methyl-1-[3-(4-methylphenoxy)propyl]piperidine
CID 2181992
4-[2-[(3R)-3-methylpiperidin-1-yl]ethoxy]aniline
CID 40788770
(3S)-3-methyl-1-[2-(4-propoxyphenoxy)ethyl]piperidine
CID 2182296
4-[3-(3-methylpiperidin-1-yl)propoxy]benzaldehyde;hydrochloride
CID 2994240
1-[4-[3-[(3R)-3-methylpiperidin-1-yl]propoxy]phenyl]ethanone
CID 7067763
4-[4-[3-(3-methylpiperidin-1-yl)propoxy]phenyl]-1-oxidopyridin-1-ium
CID 23150293
4-[4-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]phenyl]-1-oxidopyridin-1-ium;molecular chlorine
CID 159763273
(3R)-1-(3-phenoxypropyl)piperidin-3-amine
CID 102977310
1-[3-(4-chlorophenoxy)propyl]-3-methylpyrrolidine
CID 138636815
1-[3-(4-chloro-3-ethylphenoxy)propyl]-3-methylpiperidine
CID 2935991
1-ethyl-5-[4-[3-[(3R)-3-methylpiperidin-1-yl]propoxy]phenyl]pyridin-2-one
CID 67282721
1-methyl-4-[4-[3-[(3R)-3-methylpiperidin-1-yl]propoxy]phenyl]pyridin-2-one
CID 67281880

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]phenyl]cyclohexan-1-amine?
The IUPAC name of 4-[4-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]phenyl]cyclohexan-1-amine (CID 143322433) is 4-[4-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]phenyl]cyclohexan-1-amine.
What is the SMILES notation for 4-[4-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]phenyl]cyclohexan-1-amine?
The canonical SMILES for 4-[4-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]phenyl]cyclohexan-1-amine is C[C@H]1CCCN(CCCOc2ccc(C3CCC(N)CC3)cc2)C1.
What is the InChIKey of 4-[4-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]phenyl]cyclohexan-1-amine?
The InChIKey is KWHQVAQGMSDYTD-ZJRDLVKKSA-N. The full InChI is InChI=1S/C21H34N2O/c1-17-4-2-13-23(16-17)14-3-15-24-21-11-7-19(8-12-21)18-5-9-20(22)10-6-18/h7-8,11-12,17-18,20H,2-6,9-10,13-16,22H2,1H3/t17-,18?,20?/m0/s1.
What are the key properties of 4-[4-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]phenyl]cyclohexan-1-amine?
4-[4-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]phenyl]cyclohexan-1-amine has a molecular weight of 330.52 g/mol, XLogP of 4.17, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]phenyl]cyclohexan-1-amine is sourced from PubChem (CID 143322433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).