tert-butyl carbamate;4-propylaniline

C14H24N2O2 — CID 174513475

IUPACtert-butyl carbamate;4-propylaniline
SMILESCC(C)(C)OC(N)=O.CCCc1ccc(N)cc1
InChIInChI=1S/C9H13N.C5H11NO2/c1-2-3-8-4-6-9(10)7-5-8;1-5(2,3)8-4(6)7/h4-7H,2-3,10H2,1H3;1-3H3,(H2,6,7)
InChIKeyUNNOOUCCJBSJPT-UHFFFAOYSA-N
MW252.36 g/mol
LogP3.10
Rot. Bonds2

About tert-butyl carbamate;4-propylaniline

tert-butyl carbamate;4-propylaniline (PubChem CID 174513475) has the molecular formula C14H24N2O2 and a molecular weight of 252.36 g/mol. Its IUPAC name is tert-butyl carbamate;4-propylaniline.

Molecular Properties

Compound Nametert-butyl carbamate;4-propylaniline
PubChem CID174513475
Molecular FormulaC14H24N2O2
Molecular Weight252.36 g/mol
Exact Mass252.18
IUPAC Nametert-butyl carbamate;4-propylaniline
SMILESCC(C)(C)OC(N)=O.CCCc1ccc(N)cc1
InChIInChI=1S/C9H13N.C5H11NO2/c1-2-3-8-4-6-9(10)7-5-8;1-5(2,3)8-4(6)7/h4-7H,2-3,10H2,1H3;1-3H3,(H2,6,7)
InChIKeyUNNOOUCCJBSJPT-UHFFFAOYSA-N
XLogP3.10
TPSA78.34 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.36
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

tert-butyl carbamate;propylbenzene
CID 146635957
tert-butyl 2-amino-4-(4-aminophenyl)butanoate
CID 129319921
tert-butyl carbamate;3-(4-hydroxyphenyl)propanoic acid
CID 145067130
tert-butyl N-[3-(4-aminophenyl)propyl]carbamate
CID 39353167
tert-butyl N-[2-(4-aminophenyl)ethyl]-N-methylcarbamate
CID 10083475
tert-butyl carbamate;2-phenylethyl carbamate
CID 142108258
4-[(E)-2-(4-propylphenyl)ethenyl]aniline
CID 143367381
tert-butyl N-[1-(4-propylphenyl)ethylamino]carbamate
CID 107236879
tert-butyl 4-(4-propylbenzoyl)piperazine-1-carboxylate
CID 52755296
3-O-tert-butyl 1-O-ethyl 2-(4-aminobenzoyl)propanedioate
CID 70600164
tert-butyl N-[1-(4-aminophenyl)-2-methylpropan-2-yl]carbamate
CID 11369088
tert-butyl carbamate;1-methylsulfonylpropane
CID 174621331

Frequently Asked Questions

What is the IUPAC name of tert-butyl carbamate;4-propylaniline?
The IUPAC name of tert-butyl carbamate;4-propylaniline (CID 174513475) is tert-butyl carbamate;4-propylaniline.
What is the SMILES notation for tert-butyl carbamate;4-propylaniline?
The canonical SMILES for tert-butyl carbamate;4-propylaniline is CC(C)(C)OC(N)=O.CCCc1ccc(N)cc1.
What is the InChIKey of tert-butyl carbamate;4-propylaniline?
The InChIKey is UNNOOUCCJBSJPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N.C5H11NO2/c1-2-3-8-4-6-9(10)7-5-8;1-5(2,3)8-4(6)7/h4-7H,2-3,10H2,1H3;1-3H3,(H2,6,7).
What are the key properties of tert-butyl carbamate;4-propylaniline?
tert-butyl carbamate;4-propylaniline has a molecular weight of 252.36 g/mol, XLogP of 3.10, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl carbamate;4-propylaniline is sourced from PubChem (CID 174513475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).