tert-butyl N-[3-[1-(2-methylphenyl)propan-2-ylamino]propyl]carbamate

C18H30N2O2 — CID 103781124

IUPACtert-butyl N-[3-[1-(2-methylphenyl)propan-2-ylamino]propyl]carbamate
SMILESCc1ccccc1CC(C)NCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C18H30N2O2/c1-14-9-6-7-10-16(14)13-15(2)19-11-8-12-20-17(21)22-18(3,4)5/h6-7,9-10,15,19H,8,11-13H2,1-5H3,(H,20,21)
InChIKeySXFVGAGGDZYEJK-UHFFFAOYSA-N
MW306.45 g/mol
LogP3.43
Rot. Bonds7

About tert-butyl N-[3-[1-(2-methylphenyl)propan-2-ylamino]propyl]carbamate

tert-butyl N-[3-[1-(2-methylphenyl)propan-2-ylamino]propyl]carbamate (PubChem CID 103781124) has the molecular formula C18H30N2O2 and a molecular weight of 306.45 g/mol. Its IUPAC name is tert-butyl N-[3-[1-(2-methylphenyl)propan-2-ylamino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[1-(2-methylphenyl)propan-2-ylamino]propyl]carbamate
PubChem CID103781124
Molecular FormulaC18H30N2O2
Molecular Weight306.45 g/mol
Exact Mass306.23
IUPAC Nametert-butyl N-[3-[1-(2-methylphenyl)propan-2-ylamino]propyl]carbamate
SMILESCc1ccccc1CC(C)NCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C18H30N2O2/c1-14-9-6-7-10-16(14)13-15(2)19-11-8-12-20-17(21)22-18(3,4)5/h6-7,9-10,15,19H,8,11-13H2,1-5H3,(H,20,21)
InChIKeySXFVGAGGDZYEJK-UHFFFAOYSA-N
XLogP3.43
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.45
LogP ≤ 53.43
H-Bond Donors ≤ 52
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-[3-[1-(2-chlorophenyl)propan-2-ylamino]propyl]carbamate
CID 103781133
tert-butyl N-[3-[1-(2-methoxyphenyl)propan-2-ylamino]propyl]carbamate
CID 103781077
tert-butyl N-[3-[3-[[2-(2-methylphenyl)acetyl]amino]propylamino]-3-oxopropyl]carbamate
CID 108921667
tert-butyl N-[3-[3-[3-(2-methylphenyl)propanoylamino]propylamino]-3-oxopropyl]carbamate
CID 108921680
N'-tert-butyl-N-[1-(2-methylphenyl)propan-2-yl]ethane-1,2-diamine
CID 107445356
tert-butyl N-[3-[[N'-methyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111358881
tert-butyl N-[3-(1-aminopropan-2-ylamino)propyl]carbamate
CID 107241253
tert-butyl N-[3-(pentan-2-ylamino)propyl]carbamate
CID 81344324
tert-butyl N-[3-(5-methylhexan-2-ylamino)propyl]carbamate
CID 81344613
tert-butyl (2R)-2-amino-3-(2-methylphenyl)propanoate
CID 134989278
tert-butyl N-[3-[1-(3-methyl-1-benzofuran-2-yl)ethylamino]propyl]carbamate
CID 113261110
tert-butyl N-[1-(2-methylphenyl)-3-sulfanylpropan-2-yl]carbamate
CID 165466152

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[1-(2-methylphenyl)propan-2-ylamino]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[1-(2-methylphenyl)propan-2-ylamino]propyl]carbamate (CID 103781124) is tert-butyl N-[3-[1-(2-methylphenyl)propan-2-ylamino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[1-(2-methylphenyl)propan-2-ylamino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[1-(2-methylphenyl)propan-2-ylamino]propyl]carbamate is Cc1ccccc1CC(C)NCCCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[3-[1-(2-methylphenyl)propan-2-ylamino]propyl]carbamate?
The InChIKey is SXFVGAGGDZYEJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2O2/c1-14-9-6-7-10-16(14)13-15(2)19-11-8-12-20-17(21)22-18(3,4)5/h6-7,9-10,15,19H,8,11-13H2,1-5H3,(H,20,21).
What are the key properties of tert-butyl N-[3-[1-(2-methylphenyl)propan-2-ylamino]propyl]carbamate?
tert-butyl N-[3-[1-(2-methylphenyl)propan-2-ylamino]propyl]carbamate has a molecular weight of 306.45 g/mol, XLogP of 3.43, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[1-(2-methylphenyl)propan-2-ylamino]propyl]carbamate is sourced from PubChem (CID 103781124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).