[(3S)-1-[(5-chloro-2-ethoxyphenyl)methyl]piperidin-3-yl]methanamine

C15H23ClN2O — CID 171625000

IUPAC[(3S)-1-[(5-chloro-2-ethoxyphenyl)methyl]piperidin-3-yl]methanamine
SMILESCCOc1ccc(Cl)cc1CN1CCC[C@@H](CN)C1
InChIInChI=1S/C15H23ClN2O/c1-2-19-15-6-5-14(16)8-13(15)11-18-7-3-4-12(9-17)10-18/h5-6,8,12H,2-4,7,9-11,17H2,1H3/t12-/m0/s1
InChIKeyAQGZEMQFABXGRE-LBPRGKRZSA-N
MW282.81 g/mol
LogP2.91
Rot. Bonds5

About [(3S)-1-[(5-chloro-2-ethoxyphenyl)methyl]piperidin-3-yl]methanamine

[(3S)-1-[(5-chloro-2-ethoxyphenyl)methyl]piperidin-3-yl]methanamine (PubChem CID 171625000) has the molecular formula C15H23ClN2O and a molecular weight of 282.81 g/mol. Its IUPAC name is [(3S)-1-[(5-chloro-2-ethoxyphenyl)methyl]piperidin-3-yl]methanamine.

Molecular Properties

Compound Name[(3S)-1-[(5-chloro-2-ethoxyphenyl)methyl]piperidin-3-yl]methanamine
PubChem CID171625000
Molecular FormulaC15H23ClN2O
Molecular Weight282.81 g/mol
Exact Mass282.15
IUPAC Name[(3S)-1-[(5-chloro-2-ethoxyphenyl)methyl]piperidin-3-yl]methanamine
SMILESCCOc1ccc(Cl)cc1CN1CCC[C@@H](CN)C1
InChIInChI=1S/C15H23ClN2O/c1-2-19-15-6-5-14(16)8-13(15)11-18-7-3-4-12(9-17)10-18/h5-6,8,12H,2-4,7,9-11,17H2,1H3/t12-/m0/s1
InChIKeyAQGZEMQFABXGRE-LBPRGKRZSA-N
XLogP2.91
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.81
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(5-chloro-2-ethoxyphenyl)methyl]-3-methylpiperidine
CID 177027739
[1-[(2-butoxy-5-chlorophenyl)methyl]pyrrolidin-3-yl]methanamine;ethane
CID 171625215
(3S)-1-[(5-chloro-2-ethoxyphenyl)methyl]pyrrolidin-3-amine;hydrochloride
CID 171624938
[1-[(2,5-dichlorophenyl)methyl]piperidin-3-yl]methanamine
CID 65318797
1-[[5-chloro-2-(cyclopropylmethoxy)phenyl]methyl]piperidin-3-amine;hydrochloride
CID 120834763
[(2S)-4-[(5-chloro-2-ethoxyphenyl)methyl]morpholin-2-yl]methanamine;hydrochloride
CID 171625171
2-[1-[(2,5-dichlorophenyl)methyl]piperidin-3-yl]ethanamine;hydrochloride
CID 120728466
2-[1-[(5-chloro-2-fluorophenyl)methyl]piperidin-3-yl]ethanamine;hydrochloride
CID 120728723
[1-[(4-chlorophenyl)methyl]piperidin-3-yl]methanamine
CID 18426222
[1-[(2-propoxyphenyl)methyl]piperidin-3-yl]methanamine
CID 54794622
[(3S)-1-[[5-chloro-2-(cyclopropylmethoxy)phenyl]methyl]pyrrolidin-3-yl]methylazanium
CID 177027719
1-[1-[[5-chloro-2-(cyclopropylmethoxy)phenyl]methyl]pyrrolidin-3-yl]-N-methylmethanamine;hydrochloride
CID 120838415

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-[(5-chloro-2-ethoxyphenyl)methyl]piperidin-3-yl]methanamine?
The IUPAC name of [(3S)-1-[(5-chloro-2-ethoxyphenyl)methyl]piperidin-3-yl]methanamine (CID 171625000) is [(3S)-1-[(5-chloro-2-ethoxyphenyl)methyl]piperidin-3-yl]methanamine.
What is the SMILES notation for [(3S)-1-[(5-chloro-2-ethoxyphenyl)methyl]piperidin-3-yl]methanamine?
The canonical SMILES for [(3S)-1-[(5-chloro-2-ethoxyphenyl)methyl]piperidin-3-yl]methanamine is CCOc1ccc(Cl)cc1CN1CCC[C@@H](CN)C1.
What is the InChIKey of [(3S)-1-[(5-chloro-2-ethoxyphenyl)methyl]piperidin-3-yl]methanamine?
The InChIKey is AQGZEMQFABXGRE-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H23ClN2O/c1-2-19-15-6-5-14(16)8-13(15)11-18-7-3-4-12(9-17)10-18/h5-6,8,12H,2-4,7,9-11,17H2,1H3/t12-/m0/s1.
What are the key properties of [(3S)-1-[(5-chloro-2-ethoxyphenyl)methyl]piperidin-3-yl]methanamine?
[(3S)-1-[(5-chloro-2-ethoxyphenyl)methyl]piperidin-3-yl]methanamine has a molecular weight of 282.81 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-[(5-chloro-2-ethoxyphenyl)methyl]piperidin-3-yl]methanamine is sourced from PubChem (CID 171625000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).