tert-butyl N-[3-(3-aminophenyl)propyl]carbamate

C14H22N2O2 — CID 57495804

IUPACtert-butyl N-[3-(3-aminophenyl)propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCc1cccc(N)c1
InChIInChI=1S/C14H22N2O2/c1-14(2,3)18-13(17)16-9-5-7-11-6-4-8-12(15)10-11/h4,6,8,10H,5,7,9,15H2,1-3H3,(H,16,17)
InChIKeyHMQFNKDFTUKLPA-UHFFFAOYSA-N
MW250.34 g/mol
LogP2.73
Rot. Bonds4

About tert-butyl N-[3-(3-aminophenyl)propyl]carbamate

tert-butyl N-[3-(3-aminophenyl)propyl]carbamate (PubChem CID 57495804) has the molecular formula C14H22N2O2 and a molecular weight of 250.34 g/mol. Its IUPAC name is tert-butyl N-[3-(3-aminophenyl)propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(3-aminophenyl)propyl]carbamate
PubChem CID57495804
Molecular FormulaC14H22N2O2
Molecular Weight250.34 g/mol
Exact Mass250.17
IUPAC Nametert-butyl N-[3-(3-aminophenyl)propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCc1cccc(N)c1
InChIInChI=1S/C14H22N2O2/c1-14(2,3)18-13(17)16-9-5-7-11-6-4-8-12(15)10-11/h4,6,8,10H,5,7,9,15H2,1-3H3,(H,16,17)
InChIKeyHMQFNKDFTUKLPA-UHFFFAOYSA-N
XLogP2.73
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(3-aminophenyl)propyl]carbamate?
The IUPAC name of tert-butyl N-[3-(3-aminophenyl)propyl]carbamate (CID 57495804) is tert-butyl N-[3-(3-aminophenyl)propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(3-aminophenyl)propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(3-aminophenyl)propyl]carbamate is CC(C)(C)OC(=O)NCCCc1cccc(N)c1.
What is the InChIKey of tert-butyl N-[3-(3-aminophenyl)propyl]carbamate?
The InChIKey is HMQFNKDFTUKLPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2/c1-14(2,3)18-13(17)16-9-5-7-11-6-4-8-12(15)10-11/h4,6,8,10H,5,7,9,15H2,1-3H3,(H,16,17).
What are the key properties of tert-butyl N-[3-(3-aminophenyl)propyl]carbamate?
tert-butyl N-[3-(3-aminophenyl)propyl]carbamate has a molecular weight of 250.34 g/mol, XLogP of 2.73, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(3-aminophenyl)propyl]carbamate is sourced from PubChem (CID 57495804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).