(2S)-2-[(4-chloro-6-methylcyclohexa-1,3-dien-1-yl)methyl]-4-methoxypiperidine

C14H22ClNO — CID 163712113

IUPAC(2S)-2-[(4-chloro-6-methylcyclohexa-1,3-dien-1-yl)methyl]-4-methoxypiperidine
SMILESCOC1CCN[C@@H](CC2=CC=C(Cl)CC2C)C1
InChIInChI=1S/C14H22ClNO/c1-10-7-12(15)4-3-11(10)8-13-9-14(17-2)5-6-16-13/h3-4,10,13-14,16H,5-9H2,1-2H3/t10?,13-,14?/m0/s1
InChIKeyKKDPGKCDHWMAGU-AWAWDMARSA-N
MW255.79 g/mol
LogP3.23
Rot. Bonds3

About (2S)-2-[(4-chloro-6-methylcyclohexa-1,3-dien-1-yl)methyl]-4-methoxypiperidine

(2S)-2-[(4-chloro-6-methylcyclohexa-1,3-dien-1-yl)methyl]-4-methoxypiperidine (PubChem CID 163712113) has the molecular formula C14H22ClNO and a molecular weight of 255.79 g/mol. Its IUPAC name is (2S)-2-[(4-chloro-6-methylcyclohexa-1,3-dien-1-yl)methyl]-4-methoxypiperidine.

Molecular Properties

Compound Name(2S)-2-[(4-chloro-6-methylcyclohexa-1,3-dien-1-yl)methyl]-4-methoxypiperidine
PubChem CID163712113
Molecular FormulaC14H22ClNO
Molecular Weight255.79 g/mol
Exact Mass255.14
IUPAC Name(2S)-2-[(4-chloro-6-methylcyclohexa-1,3-dien-1-yl)methyl]-4-methoxypiperidine
SMILESCOC1CCN[C@@H](CC2=CC=C(Cl)CC2C)C1
InChIInChI=1S/C14H22ClNO/c1-10-7-12(15)4-3-11(10)8-13-9-14(17-2)5-6-16-13/h3-4,10,13-14,16H,5-9H2,1-2H3/t10?,13-,14?/m0/s1
InChIKeyKKDPGKCDHWMAGU-AWAWDMARSA-N
XLogP3.23
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.79
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-1-[(4R)-4-(4-chlorocyclohexa-1,3-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[3-(4-methoxycyclohexyl)propyl]-3-methylbutan-2-amine
CID 58457559
2-(1-Cyclohepta-1,3,6-trien-1-yl-2-methoxyethyl)piperidine
CID 143554033
N-[2-(cyclohexen-1-yl)ethyl]-2-propan-2-yloxan-4-amine
CID 64097553
N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-2-methyloxan-4-amine
CID 114107183

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-chloro-6-methylcyclohexa-1,3-dien-1-yl)methyl]-4-methoxypiperidine?
The IUPAC name of (2S)-2-[(4-chloro-6-methylcyclohexa-1,3-dien-1-yl)methyl]-4-methoxypiperidine (CID 163712113) is (2S)-2-[(4-chloro-6-methylcyclohexa-1,3-dien-1-yl)methyl]-4-methoxypiperidine.
What is the SMILES notation for (2S)-2-[(4-chloro-6-methylcyclohexa-1,3-dien-1-yl)methyl]-4-methoxypiperidine?
The canonical SMILES for (2S)-2-[(4-chloro-6-methylcyclohexa-1,3-dien-1-yl)methyl]-4-methoxypiperidine is COC1CCN[C@@H](CC2=CC=C(Cl)CC2C)C1.
What is the InChIKey of (2S)-2-[(4-chloro-6-methylcyclohexa-1,3-dien-1-yl)methyl]-4-methoxypiperidine?
The InChIKey is KKDPGKCDHWMAGU-AWAWDMARSA-N. The full InChI is InChI=1S/C14H22ClNO/c1-10-7-12(15)4-3-11(10)8-13-9-14(17-2)5-6-16-13/h3-4,10,13-14,16H,5-9H2,1-2H3/t10?,13-,14?/m0/s1.
What are the key properties of (2S)-2-[(4-chloro-6-methylcyclohexa-1,3-dien-1-yl)methyl]-4-methoxypiperidine?
(2S)-2-[(4-chloro-6-methylcyclohexa-1,3-dien-1-yl)methyl]-4-methoxypiperidine has a molecular weight of 255.79 g/mol, XLogP of 3.23, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-chloro-6-methylcyclohexa-1,3-dien-1-yl)methyl]-4-methoxypiperidine is sourced from PubChem (CID 163712113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).