tert-butyl N-[3-[1-(4-methylphenyl)propylamino]propyl]carbamate

C18H30N2O2 — CID 103781079

IUPACtert-butyl N-[3-[1-(4-methylphenyl)propylamino]propyl]carbamate
SMILESCCC(NCCCNC(=O)OC(C)(C)C)c1ccc(C)cc1
InChIInChI=1S/C18H30N2O2/c1-6-16(15-10-8-14(2)9-11-15)19-12-7-13-20-17(21)22-18(3,4)5/h8-11,16,19H,6-7,12-13H2,1-5H3,(H,20,21)
InChIKeyYPMOUJFPLPNCKH-UHFFFAOYSA-N
MW306.45 g/mol
LogP3.95
Rot. Bonds7

About tert-butyl N-[3-[1-(4-methylphenyl)propylamino]propyl]carbamate

tert-butyl N-[3-[1-(4-methylphenyl)propylamino]propyl]carbamate (PubChem CID 103781079) has the molecular formula C18H30N2O2 and a molecular weight of 306.45 g/mol. Its IUPAC name is tert-butyl N-[3-[1-(4-methylphenyl)propylamino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[1-(4-methylphenyl)propylamino]propyl]carbamate
PubChem CID103781079
Molecular FormulaC18H30N2O2
Molecular Weight306.45 g/mol
Exact Mass306.23
IUPAC Nametert-butyl N-[3-[1-(4-methylphenyl)propylamino]propyl]carbamate
SMILESCCC(NCCCNC(=O)OC(C)(C)C)c1ccc(C)cc1
InChIInChI=1S/C18H30N2O2/c1-6-16(15-10-8-14(2)9-11-15)19-12-7-13-20-17(21)22-18(3,4)5/h8-11,16,19H,6-7,12-13H2,1-5H3,(H,20,21)
InChIKeyYPMOUJFPLPNCKH-UHFFFAOYSA-N
XLogP3.95
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 ≤ 53.95
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-(4-methylphenyl)propyl]carbamate
CID 142219168
tert-butyl N-[2-[1-(4-fluorophenyl)propylamino]butyl]carbamate
CID 107250837
tert-butyl N-[3-[[N-ethyl-N'-[2-hydroxy-2-(4-methylphenyl)ethyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111999144
tert-butyl N-[4-[1-(4-chlorophenyl)propylamino]butan-2-yl]carbamate
CID 107247097
tert-butyl N-[4-[1-(4-bromophenyl)propylamino]-2-methylbutan-2-yl]carbamate
CID 112753850
N-[1-(4-methylphenyl)propyl]octan-1-amine
CID 43225299
tert-butyl N-[3-[1-[4-(dimethylamino)phenyl]ethylamino]propyl]carbamate
CID 103781090
tert-butyl N-[3-[[N-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate
CID 111886545
tert-butyl N-[3-[1-(2-methoxy-4-methylphenyl)ethylamino]propyl]carbamate
CID 103781132
tert-butyl 3-(1-phenylpropylamino)propanoate
CID 103785968
tert-butyl N-[3-[3-[(4-methylbenzoyl)amino]propylamino]-3-oxopropyl]carbamate
CID 108921542
tert-butyl N-[2-[1-(4-fluorophenyl)propylamino]propyl]carbamate
CID 107248141

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[1-(4-methylphenyl)propylamino]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[1-(4-methylphenyl)propylamino]propyl]carbamate (CID 103781079) is tert-butyl N-[3-[1-(4-methylphenyl)propylamino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[1-(4-methylphenyl)propylamino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[1-(4-methylphenyl)propylamino]propyl]carbamate is CCC(NCCCNC(=O)OC(C)(C)C)c1ccc(C)cc1.
What is the InChIKey of tert-butyl N-[3-[1-(4-methylphenyl)propylamino]propyl]carbamate?
The InChIKey is YPMOUJFPLPNCKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2O2/c1-6-16(15-10-8-14(2)9-11-15)19-12-7-13-20-17(21)22-18(3,4)5/h8-11,16,19H,6-7,12-13H2,1-5H3,(H,20,21).
What are the key properties of tert-butyl N-[3-[1-(4-methylphenyl)propylamino]propyl]carbamate?
tert-butyl N-[3-[1-(4-methylphenyl)propylamino]propyl]carbamate has a molecular weight of 306.45 g/mol, XLogP of 3.95, 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-(4-methylphenyl)propylamino]propyl]carbamate is sourced from PubChem (CID 103781079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).