tert-butyl N-[3-[(2,3-dimethylphenyl)methylamino]propyl]-N-ethylcarbamate

C19H32N2O2 — CID 107242777

IUPACtert-butyl N-[3-[(2,3-dimethylphenyl)methylamino]propyl]-N-ethylcarbamate
SMILESCCN(CCCNCc1cccc(C)c1C)C(=O)OC(C)(C)C
InChIInChI=1S/C19H32N2O2/c1-7-21(18(22)23-19(4,5)6)13-9-12-20-14-17-11-8-10-15(2)16(17)3/h8,10-11,20H,7,9,12-14H2,1-6H3
InChIKeyFFMYYFJDLKRPNM-UHFFFAOYSA-N
MW320.48 g/mol
LogP4.04
Rot. Bonds7

About tert-butyl N-[3-[(2,3-dimethylphenyl)methylamino]propyl]-N-ethylcarbamate

tert-butyl N-[3-[(2,3-dimethylphenyl)methylamino]propyl]-N-ethylcarbamate (PubChem CID 107242777) has the molecular formula C19H32N2O2 and a molecular weight of 320.48 g/mol. Its IUPAC name is tert-butyl N-[3-[(2,3-dimethylphenyl)methylamino]propyl]-N-ethylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[(2,3-dimethylphenyl)methylamino]propyl]-N-ethylcarbamate
PubChem CID107242777
Molecular FormulaC19H32N2O2
Molecular Weight320.48 g/mol
Exact Mass320.25
IUPAC Nametert-butyl N-[3-[(2,3-dimethylphenyl)methylamino]propyl]-N-ethylcarbamate
SMILESCCN(CCCNCc1cccc(C)c1C)C(=O)OC(C)(C)C
InChIInChI=1S/C19H32N2O2/c1-7-21(18(22)23-19(4,5)6)13-9-12-20-14-17-11-8-10-15(2)16(17)3/h8,10-11,20H,7,9,12-14H2,1-6H3
InChIKeyFFMYYFJDLKRPNM-UHFFFAOYSA-N
XLogP4.04
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.48
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-ethyl-N-[3-[(4-ethylphenyl)methylamino]propyl]carbamate
CID 107242592
tert-butyl N-ethyl-N-[2-[(2,4,5-trimethylphenyl)methylamino]ethyl]carbamate
CID 107245427
3-[(2,3-dimethylphenyl)methylamino]-N,N-diethylpropanamide
CID 54944678
2-[(2,3-dimethylphenyl)methylamino]-N,N-diethylacetamide
CID 112687095
N-[(2,3-dimethylphenyl)methyl]-N'-methyl-N'-propan-2-ylpropane-1,3-diamine
CID 103614549
tert-butyl N-ethyl-N-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-(tritylamino)propyl]amino]butyl]carbamate
CID 101096516
tert-butyl N-[2-[(4-bromo-2-chlorophenyl)methylamino]ethyl]-N-ethylcarbamate
CID 107245367
tert-butyl N-ethyl-N-(4-hydroxybutyl)carbamate
CID 87693866
N-[(2,3-dimethylphenyl)methyl]-N',N'-dimethylethane-1,2-diamine
CID 60657470
N-[(2,3-dimethylphenyl)methyl]-3-methoxypropan-1-amine
CID 60657619
tert-butyl N-ethyl-N-[3-[1-(furan-2-yl)ethylamino]propyl]carbamate
CID 103781324
tert-butyl N-ethyl-N-[3-[1-(2-fluorophenyl)ethylamino]propyl]carbamate
CID 107242692

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[(2,3-dimethylphenyl)methylamino]propyl]-N-ethylcarbamate?
The IUPAC name of tert-butyl N-[3-[(2,3-dimethylphenyl)methylamino]propyl]-N-ethylcarbamate (CID 107242777) is tert-butyl N-[3-[(2,3-dimethylphenyl)methylamino]propyl]-N-ethylcarbamate.
What is the SMILES notation for tert-butyl N-[3-[(2,3-dimethylphenyl)methylamino]propyl]-N-ethylcarbamate?
The canonical SMILES for tert-butyl N-[3-[(2,3-dimethylphenyl)methylamino]propyl]-N-ethylcarbamate is CCN(CCCNCc1cccc(C)c1C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[3-[(2,3-dimethylphenyl)methylamino]propyl]-N-ethylcarbamate?
The InChIKey is FFMYYFJDLKRPNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N2O2/c1-7-21(18(22)23-19(4,5)6)13-9-12-20-14-17-11-8-10-15(2)16(17)3/h8,10-11,20H,7,9,12-14H2,1-6H3.
What are the key properties of tert-butyl N-[3-[(2,3-dimethylphenyl)methylamino]propyl]-N-ethylcarbamate?
tert-butyl N-[3-[(2,3-dimethylphenyl)methylamino]propyl]-N-ethylcarbamate has a molecular weight of 320.48 g/mol, XLogP of 4.04, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[(2,3-dimethylphenyl)methylamino]propyl]-N-ethylcarbamate is sourced from PubChem (CID 107242777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).