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

C17H28N2O3 — CID 50899289

IUPAC[3-[(2R,3R)-1-(dimethylamino)-2-methylpentan-3-yl]phenyl] N-methoxy-N-methylcarbamate
SMILESCC[C@@H](c1cccc(OC(=O)N(C)OC)c1)[C@@H](C)CN(C)C
InChIInChI=1S/C17H28N2O3/c1-7-16(13(2)12-18(3)4)14-9-8-10-15(11-14)22-17(20)19(5)21-6/h8-11,13,16H,7,12H2,1-6H3/t13-,16+/m0/s1
InChIKeyUBRSNXQBMWKBTL-XJKSGUPXSA-N
MW308.42 g/mol
LogP3.37
Rot. Bonds7

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

[3-[(2R,3R)-1-(dimethylamino)-2-methylpentan-3-yl]phenyl] N-methoxy-N-methylcarbamate (PubChem CID 50899289) has the molecular formula C17H28N2O3 and a molecular weight of 308.42 g/mol. Its IUPAC name is [3-[(2R,3R)-1-(dimethylamino)-2-methylpentan-3-yl]phenyl] N-methoxy-N-methylcarbamate.

Molecular Properties

Compound Name[3-[(2R,3R)-1-(dimethylamino)-2-methylpentan-3-yl]phenyl] N-methoxy-N-methylcarbamate
PubChem CID50899289
Molecular FormulaC17H28N2O3
Molecular Weight308.42 g/mol
Exact Mass308.21
IUPAC Name[3-[(2R,3R)-1-(dimethylamino)-2-methylpentan-3-yl]phenyl] N-methoxy-N-methylcarbamate
SMILESCC[C@@H](c1cccc(OC(=O)N(C)OC)c1)[C@@H](C)CN(C)C
InChIInChI=1S/C17H28N2O3/c1-7-16(13(2)12-18(3)4)14-9-8-10-15(11-14)22-17(20)19(5)21-6/h8-11,13,16H,7,12H2,1-6H3/t13-,16+/m0/s1
InChIKeyUBRSNXQBMWKBTL-XJKSGUPXSA-N
XLogP3.37
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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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-methylcarbamate;hydrochloride
CID 50899286
(3R)-3-(3-methoxyphenyl)-N,N,2-trimethylpentan-1-amine
CID 78358059
(2S,3S)-3-(3-methoxyphenyl)-N,N,2-trimethylpentan-1-amine;hydrochloride
CID 69414661
[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-[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-[(2R)-1-(dimethylamino)-2-methylpentan-3-yl]phenol;hydrochloride
CID 69349289
[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-methoxy-N-methylcarbamate?
The IUPAC name of [3-[(2R,3R)-1-(dimethylamino)-2-methylpentan-3-yl]phenyl] N-methoxy-N-methylcarbamate (CID 50899289) is [3-[(2R,3R)-1-(dimethylamino)-2-methylpentan-3-yl]phenyl] N-methoxy-N-methylcarbamate.
What is the SMILES notation for [3-[(2R,3R)-1-(dimethylamino)-2-methylpentan-3-yl]phenyl] N-methoxy-N-methylcarbamate?
The canonical SMILES for [3-[(2R,3R)-1-(dimethylamino)-2-methylpentan-3-yl]phenyl] N-methoxy-N-methylcarbamate is CC[C@@H](c1cccc(OC(=O)N(C)OC)c1)[C@@H](C)CN(C)C.
What is the InChIKey of [3-[(2R,3R)-1-(dimethylamino)-2-methylpentan-3-yl]phenyl] N-methoxy-N-methylcarbamate?
The InChIKey is UBRSNXQBMWKBTL-XJKSGUPXSA-N. The full InChI is InChI=1S/C17H28N2O3/c1-7-16(13(2)12-18(3)4)14-9-8-10-15(11-14)22-17(20)19(5)21-6/h8-11,13,16H,7,12H2,1-6H3/t13-,16+/m0/s1.
What are the key properties of [3-[(2R,3R)-1-(dimethylamino)-2-methylpentan-3-yl]phenyl] N-methoxy-N-methylcarbamate?
[3-[(2R,3R)-1-(dimethylamino)-2-methylpentan-3-yl]phenyl] N-methoxy-N-methylcarbamate has a molecular weight of 308.42 g/mol, XLogP of 3.37, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2R,3R)-1-(dimethylamino)-2-methylpentan-3-yl]phenyl] N-methoxy-N-methylcarbamate is sourced from PubChem (CID 50899289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).