[1-[[3-chloro-4-(2-methylpropoxy)phenyl]methyl]piperidin-4-yl]methanamine

C17H27ClN2O — CID 166940750

IUPAC[1-[[3-chloro-4-(2-methylpropoxy)phenyl]methyl]piperidin-4-yl]methanamine
SMILESCC(C)COc1ccc(CN2CCC(CN)CC2)cc1Cl
InChIInChI=1S/C17H27ClN2O/c1-13(2)12-21-17-4-3-15(9-16(17)18)11-20-7-5-14(10-19)6-8-20/h3-4,9,13-14H,5-8,10-12,19H2,1-2H3
InChIKeyIDGQBEKUYQPAIU-UHFFFAOYSA-N
MW310.87 g/mol
LogP3.55
Rot. Bonds6

About [1-[[3-chloro-4-(2-methylpropoxy)phenyl]methyl]piperidin-4-yl]methanamine

[1-[[3-chloro-4-(2-methylpropoxy)phenyl]methyl]piperidin-4-yl]methanamine (PubChem CID 166940750) has the molecular formula C17H27ClN2O and a molecular weight of 310.87 g/mol. Its IUPAC name is [1-[[3-chloro-4-(2-methylpropoxy)phenyl]methyl]piperidin-4-yl]methanamine.

Molecular Properties

Compound Name[1-[[3-chloro-4-(2-methylpropoxy)phenyl]methyl]piperidin-4-yl]methanamine
PubChem CID166940750
Molecular FormulaC17H27ClN2O
Molecular Weight310.87 g/mol
Exact Mass310.18
IUPAC Name[1-[[3-chloro-4-(2-methylpropoxy)phenyl]methyl]piperidin-4-yl]methanamine
SMILESCC(C)COc1ccc(CN2CCC(CN)CC2)cc1Cl
InChIInChI=1S/C17H27ClN2O/c1-13(2)12-21-17-4-3-15(9-16(17)18)11-20-7-5-14(10-19)6-8-20/h3-4,9,13-14H,5-8,10-12,19H2,1-2H3
InChIKeyIDGQBEKUYQPAIU-UHFFFAOYSA-N
XLogP3.55
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.87
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(azidomethyl)-1-[[3-chloro-4-(3-methylbutoxy)phenyl]methyl]piperidine
CID 162435490
[1-[(3-bromo-4-chlorophenyl)methyl]piperidin-4-yl]methanamine
CID 83230630
[1-[[4-(2-methylpropoxy)phenyl]methyl]piperidin-3-yl]methanamine
CID 54794603
2-[1-[(3-chloro-4-methylphenyl)methyl]piperidin-4-yl]ethanamine
CID 106817832
1-[1-[(3-chloro-4-ethoxyphenyl)methyl]pyrrolidin-3-yl]piperidine
CID 77095203
[1-[(4-fluoro-3-methylphenyl)methyl]piperidin-4-yl]methanamine
CID 62122086
[1-[(4-ethoxy-3-fluorophenyl)methyl]pyrrolidin-3-yl]methanamine
CID 120837699
1-[(3,4-dichlorophenyl)methyl]-4-propylpiperidine
CID 144996291
[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methanamine
CID 55209715
3-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-methylpropan-1-amine
CID 83983238
1-[(3,4-dichlorophenyl)methyl]-4-methylpiperidine
CID 22197662
1-benzyl-3-[[3,5-dichloro-4-(2-methylpropoxy)phenyl]methyl]piperidin-4-ol
CID 110531194

Frequently Asked Questions

What is the IUPAC name of [1-[[3-chloro-4-(2-methylpropoxy)phenyl]methyl]piperidin-4-yl]methanamine?
The IUPAC name of [1-[[3-chloro-4-(2-methylpropoxy)phenyl]methyl]piperidin-4-yl]methanamine (CID 166940750) is [1-[[3-chloro-4-(2-methylpropoxy)phenyl]methyl]piperidin-4-yl]methanamine.
What is the SMILES notation for [1-[[3-chloro-4-(2-methylpropoxy)phenyl]methyl]piperidin-4-yl]methanamine?
The canonical SMILES for [1-[[3-chloro-4-(2-methylpropoxy)phenyl]methyl]piperidin-4-yl]methanamine is CC(C)COc1ccc(CN2CCC(CN)CC2)cc1Cl.
What is the InChIKey of [1-[[3-chloro-4-(2-methylpropoxy)phenyl]methyl]piperidin-4-yl]methanamine?
The InChIKey is IDGQBEKUYQPAIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27ClN2O/c1-13(2)12-21-17-4-3-15(9-16(17)18)11-20-7-5-14(10-19)6-8-20/h3-4,9,13-14H,5-8,10-12,19H2,1-2H3.
What are the key properties of [1-[[3-chloro-4-(2-methylpropoxy)phenyl]methyl]piperidin-4-yl]methanamine?
[1-[[3-chloro-4-(2-methylpropoxy)phenyl]methyl]piperidin-4-yl]methanamine has a molecular weight of 310.87 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[3-chloro-4-(2-methylpropoxy)phenyl]methyl]piperidin-4-yl]methanamine is sourced from PubChem (CID 166940750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).