[3-[(2R,3R)-1-(dimethylamino)-2-methylpentan-3-yl]phenyl] N-methylcarbamate;hydrochloride

C16H27ClN2O2 — CID 50899286

IUPAC[3-[(2R,3R)-1-(dimethylamino)-2-methylpentan-3-yl]phenyl] N-methylcarbamate;hydrochloride
SMILESCC[C@@H](c1cccc(OC(=O)NC)c1)[C@@H](C)CN(C)C.Cl
InChIInChI=1S/C16H26N2O2.ClH/c1-6-15(12(2)11-18(4)5)13-8-7-9-14(10-13)20-16(19)17-3;/h7-10,12,15H,6,11H2,1-5H3,(H,17,19);1H/t12-,15+;/m0./s1
InChIKeyCUANOEDCKZPBEM-SBKWZQTDSA-N
MW314.86 g/mol
LogP3.52
Rot. Bonds6

About [3-[(2R,3R)-1-(dimethylamino)-2-methylpentan-3-yl]phenyl] N-methylcarbamate;hydrochloride

[3-[(2R,3R)-1-(dimethylamino)-2-methylpentan-3-yl]phenyl] N-methylcarbamate;hydrochloride (PubChem CID 50899286) has the molecular formula C16H27ClN2O2 and a molecular weight of 314.86 g/mol. Its IUPAC name is [3-[(2R,3R)-1-(dimethylamino)-2-methylpentan-3-yl]phenyl] N-methylcarbamate;hydrochloride.

Molecular Properties

Compound Name[3-[(2R,3R)-1-(dimethylamino)-2-methylpentan-3-yl]phenyl] N-methylcarbamate;hydrochloride
PubChem CID50899286
Molecular FormulaC16H27ClN2O2
Molecular Weight314.86 g/mol
Exact Mass314.18
IUPAC Name[3-[(2R,3R)-1-(dimethylamino)-2-methylpentan-3-yl]phenyl] N-methylcarbamate;hydrochloride
SMILESCC[C@@H](c1cccc(OC(=O)NC)c1)[C@@H](C)CN(C)C.Cl
InChIInChI=1S/C16H26N2O2.ClH/c1-6-15(12(2)11-18(4)5)13-8-7-9-14(10-13)20-16(19)17-3;/h7-10,12,15H,6,11H2,1-5H3,(H,17,19);1H/t12-,15+;/m0./s1
InChIKeyCUANOEDCKZPBEM-SBKWZQTDSA-N
XLogP3.52
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.86
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[3-[(2R,3R)-1-(dimethylamino)-2-methylpentan-3-yl]phenyl] N,N-di(propan-2-yl)carbamate
CID 50899395
[3-[(2R,3R)-1-(dimethylamino)-2-methylpentan-3-yl]phenyl] N-methoxy-N-methylcarbamate
CID 50899289
(2S,3S)-3-(3-methoxyphenyl)-N,N,2-trimethylpentan-1-amine;hydrochloride
CID 69414661
(3R)-3-(3-methoxyphenyl)-N,N,2-trimethylpentan-1-amine
CID 78358059
[3-[1-(dimethylamino)-2-methylpentan-3-yl]phenyl] 2-[4-(2-methylpropyl)phenyl]propanoate
CID 67027049
[3-[1-(dimethylamino)-2-methylpentan-3-yl]phenyl] N-[3-(aminomethyl)-5-methylhexanoyl]carbamate
CID 54760001
3-[(2R)-1-(dimethylamino)-2-methylpentan-3-yl]phenol;hydrochloride
CID 69349289
[3-[1-(dimethylamino)-2-methylpentan-3-yl]phenoxy]carbonyl 1-(aminomethyl)cyclohexane-1-carboxylate
CID 54760738
3-[(2R,3R)-1-(dimethylamino)-2-methylpentan-3-yl]phenol;methane
CID 159304421
[3-[1-(dimethylamino)-2-methylpentan-3-yl]phenoxy]carbonyl 2-[1-(aminomethyl)cyclohexyl]acetate
CID 56849135
[3-[(2R,3R)-1-(dimethylamino)-2-methylpentan-3-yl]phenyl] 4-methylbenzenesulfonate
CID 66553530
(Z)-but-2-enedioic acid;3-[(2R,3R)-1-(dimethylamino)-2-methylpentan-3-yl]phenol
CID 51042275

Frequently Asked Questions

What is the IUPAC name of [3-[(2R,3R)-1-(dimethylamino)-2-methylpentan-3-yl]phenyl] N-methylcarbamate;hydrochloride?
The IUPAC name of [3-[(2R,3R)-1-(dimethylamino)-2-methylpentan-3-yl]phenyl] N-methylcarbamate;hydrochloride (CID 50899286) is [3-[(2R,3R)-1-(dimethylamino)-2-methylpentan-3-yl]phenyl] N-methylcarbamate;hydrochloride.
What is the SMILES notation for [3-[(2R,3R)-1-(dimethylamino)-2-methylpentan-3-yl]phenyl] N-methylcarbamate;hydrochloride?
The canonical SMILES for [3-[(2R,3R)-1-(dimethylamino)-2-methylpentan-3-yl]phenyl] N-methylcarbamate;hydrochloride is CC[C@@H](c1cccc(OC(=O)NC)c1)[C@@H](C)CN(C)C.Cl.
What is the InChIKey of [3-[(2R,3R)-1-(dimethylamino)-2-methylpentan-3-yl]phenyl] N-methylcarbamate;hydrochloride?
The InChIKey is CUANOEDCKZPBEM-SBKWZQTDSA-N. The full InChI is InChI=1S/C16H26N2O2.ClH/c1-6-15(12(2)11-18(4)5)13-8-7-9-14(10-13)20-16(19)17-3;/h7-10,12,15H,6,11H2,1-5H3,(H,17,19);1H/t12-,15+;/m0./s1.
What are the key properties of [3-[(2R,3R)-1-(dimethylamino)-2-methylpentan-3-yl]phenyl] N-methylcarbamate;hydrochloride?
[3-[(2R,3R)-1-(dimethylamino)-2-methylpentan-3-yl]phenyl] N-methylcarbamate;hydrochloride has a molecular weight of 314.86 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2R,3R)-1-(dimethylamino)-2-methylpentan-3-yl]phenyl] N-methylcarbamate;hydrochloride is sourced from PubChem (CID 50899286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).