tert-butyl N-[3-[1-[4-(dimethylamino)phenyl]ethylamino]propyl]carbamate

C18H31N3O2 — CID 103781090

IUPACtert-butyl N-[3-[1-[4-(dimethylamino)phenyl]ethylamino]propyl]carbamate
SMILESCC(NCCCNC(=O)OC(C)(C)C)c1ccc(N(C)C)cc1
InChIInChI=1S/C18H31N3O2/c1-14(15-8-10-16(11-9-15)21(5)6)19-12-7-13-20-17(22)23-18(2,3)4/h8-11,14,19H,7,12-13H2,1-6H3,(H,20,22)
InChIKeyVTAPINHCGYDRHP-UHFFFAOYSA-N
MW321.47 g/mol
LogP3.32
Rot. Bonds7

About tert-butyl N-[3-[1-[4-(dimethylamino)phenyl]ethylamino]propyl]carbamate

tert-butyl N-[3-[1-[4-(dimethylamino)phenyl]ethylamino]propyl]carbamate (PubChem CID 103781090) has the molecular formula C18H31N3O2 and a molecular weight of 321.47 g/mol. Its IUPAC name is tert-butyl N-[3-[1-[4-(dimethylamino)phenyl]ethylamino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[1-[4-(dimethylamino)phenyl]ethylamino]propyl]carbamate
PubChem CID103781090
Molecular FormulaC18H31N3O2
Molecular Weight321.47 g/mol
Exact Mass321.24
IUPAC Nametert-butyl N-[3-[1-[4-(dimethylamino)phenyl]ethylamino]propyl]carbamate
SMILESCC(NCCCNC(=O)OC(C)(C)C)c1ccc(N(C)C)cc1
InChIInChI=1S/C18H31N3O2/c1-14(15-8-10-16(11-9-15)21(5)6)19-12-7-13-20-17(22)23-18(2,3)4/h8-11,14,19H,7,12-13H2,1-6H3,(H,20,22)
InChIKeyVTAPINHCGYDRHP-UHFFFAOYSA-N
XLogP3.32
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.47
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[3-[4-(dimethylamino)phenyl]-2,3-dihydroxypropyl]carbamate
CID 170832177
tert-butyl N-[3-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]propyl]carbamate
CID 103821967
tert-butyl N-[2-[4-(dimethylamino)anilino]ethyl]carbamate
CID 115743334
ethyl 4-[1-[4-(dimethylamino)phenyl]ethylamino]butanoate
CID 64578318
tert-butyl N-[3-[1-(3-nitrophenyl)ethylamino]propyl]carbamate
CID 103716878
tert-butyl N-[2-[[(1S)-1-(3,4-difluorophenyl)ethyl]amino]ethyl]carbamate
CID 124575856
tert-butyl N-[3-[[N-[2-[4-(dimethylamino)phenyl]ethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111887074
tert-butyl N-[3-[1-(4-methylphenyl)propylamino]propyl]carbamate
CID 103781079
tert-butyl N-[3-[1-(1H-1,2,4-triazol-5-yl)ethylamino]propyl]carbamate
CID 106282437
tert-butyl N-[3-[1-(5-fluoro-2-pyridinyl)ethylamino]propyl]carbamate
CID 103894808
tert-butyl N-[3-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]propyl]-N-methylcarbamate
CID 73056972
methyl 2-[1-[4-(dimethylamino)phenyl]ethylamino]acetate
CID 43756855

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[1-[4-(dimethylamino)phenyl]ethylamino]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[1-[4-(dimethylamino)phenyl]ethylamino]propyl]carbamate (CID 103781090) is tert-butyl N-[3-[1-[4-(dimethylamino)phenyl]ethylamino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[1-[4-(dimethylamino)phenyl]ethylamino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[1-[4-(dimethylamino)phenyl]ethylamino]propyl]carbamate is CC(NCCCNC(=O)OC(C)(C)C)c1ccc(N(C)C)cc1.
What is the InChIKey of tert-butyl N-[3-[1-[4-(dimethylamino)phenyl]ethylamino]propyl]carbamate?
The InChIKey is VTAPINHCGYDRHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3O2/c1-14(15-8-10-16(11-9-15)21(5)6)19-12-7-13-20-17(22)23-18(2,3)4/h8-11,14,19H,7,12-13H2,1-6H3,(H,20,22).
What are the key properties of tert-butyl N-[3-[1-[4-(dimethylamino)phenyl]ethylamino]propyl]carbamate?
tert-butyl N-[3-[1-[4-(dimethylamino)phenyl]ethylamino]propyl]carbamate has a molecular weight of 321.47 g/mol, XLogP of 3.32, 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-[1-[4-(dimethylamino)phenyl]ethylamino]propyl]carbamate is sourced from PubChem (CID 103781090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).