tert-butyl N-[3-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]propyl]carbamate

C17H28N2O3 — CID 103821967

IUPACtert-butyl N-[3-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]propyl]carbamate
SMILESCOc1cccc([C@@H](C)NCCCNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C17H28N2O3/c1-13(14-8-6-9-15(12-14)21-5)18-10-7-11-19-16(20)22-17(2,3)4/h6,8-9,12-13,18H,7,10-11H2,1-5H3,(H,19,20)/t13-/m1/s1
InChIKeyVWVMLGOPMMWCTM-CYBMUJFWSA-N
MW308.42 g/mol
LogP3.26
Rot. Bonds7

About tert-butyl N-[3-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]propyl]carbamate

tert-butyl N-[3-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]propyl]carbamate (PubChem CID 103821967) has the molecular formula C17H28N2O3 and a molecular weight of 308.42 g/mol. Its IUPAC name is tert-butyl N-[3-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]propyl]carbamate
PubChem CID103821967
Molecular FormulaC17H28N2O3
Molecular Weight308.42 g/mol
Exact Mass308.21
IUPAC Nametert-butyl N-[3-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]propyl]carbamate
SMILESCOc1cccc([C@@H](C)NCCCNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C17H28N2O3/c1-13(14-8-6-9-15(12-14)21-5)18-10-7-11-19-16(20)22-17(2,3)4/h6,8-9,12-13,18H,7,10-11H2,1-5H3,(H,19,20)/t13-/m1/s1
InChIKeyVWVMLGOPMMWCTM-CYBMUJFWSA-N
XLogP3.26
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(1R)-1-(3-methoxyphenyl)ethyl]carbamate
CID 56955216
tert-butyl N-[3-[1-(3-nitrophenyl)ethylamino]propyl]carbamate
CID 103716878
4-[1-(3-methoxyphenyl)ethylamino]butanoic acid
CID 54920471
tert-butyl N-[2-amino-2-(3-methoxyphenyl)ethyl]carbamate;hydrochloride
CID 86767626
N-tert-butyl-3-[1-(3-methoxyphenyl)ethylamino]propanamide
CID 115676858
4-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]-N,N-dimethylbutanamide
CID 81372994
3-[1-(3-methoxyphenyl)ethylamino]propane-1-sulfinic acid
CID 143275367
N-[(1S)-1-(3-methoxyphenyl)ethyl]hexan-1-amine
CID 30052666
tert-butyl N-[3-[1-[4-(dimethylamino)phenyl]ethylamino]propyl]carbamate
CID 103781090
2-[1-(3-methoxyphenyl)ethylamino]ethyl carbamate
CID 83210619
4-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]butanenitrile
CID 81373125
tert-butyl N-[3-[1-(2-methoxy-4-methylphenyl)ethylamino]propyl]carbamate
CID 103781132

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]propyl]carbamate (CID 103821967) is tert-butyl N-[3-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]propyl]carbamate is COc1cccc([C@@H](C)NCCCNC(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl N-[3-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]propyl]carbamate?
The InChIKey is VWVMLGOPMMWCTM-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H28N2O3/c1-13(14-8-6-9-15(12-14)21-5)18-10-7-11-19-16(20)22-17(2,3)4/h6,8-9,12-13,18H,7,10-11H2,1-5H3,(H,19,20)/t13-/m1/s1.
What are the key properties of tert-butyl N-[3-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]propyl]carbamate?
tert-butyl N-[3-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]propyl]carbamate has a molecular weight of 308.42 g/mol, XLogP of 3.26, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]propyl]carbamate is sourced from PubChem (CID 103821967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).