tert-butyl N-[3-(2-amino-6-bromoanilino)propyl]-N-(2-hydroxyethyl)carbamate

C16H26BrN3O3 — CID 169121651

IUPACtert-butyl N-[3-(2-amino-6-bromoanilino)propyl]-N-(2-hydroxyethyl)carbamate
SMILESCC(C)(C)OC(=O)N(CCO)CCCNc1c(N)cccc1Br
InChIInChI=1S/C16H26BrN3O3/c1-16(2,3)23-15(22)20(10-11-21)9-5-8-19-14-12(17)6-4-7-13(14)18/h4,6-7,19,21H,5,8-11,18H2,1-3H3
InChIKeyHPNLJQUSISAKKR-UHFFFAOYSA-N
MW388.31 g/mol
LogP3.06
Rot. Bonds7

About tert-butyl N-[3-(2-amino-6-bromoanilino)propyl]-N-(2-hydroxyethyl)carbamate

tert-butyl N-[3-(2-amino-6-bromoanilino)propyl]-N-(2-hydroxyethyl)carbamate (PubChem CID 169121651) has the molecular formula C16H26BrN3O3 and a molecular weight of 388.31 g/mol. Its IUPAC name is tert-butyl N-[3-(2-amino-6-bromoanilino)propyl]-N-(2-hydroxyethyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(2-amino-6-bromoanilino)propyl]-N-(2-hydroxyethyl)carbamate
PubChem CID169121651
Molecular FormulaC16H26BrN3O3
Molecular Weight388.31 g/mol
Exact Mass387.12
IUPAC Nametert-butyl N-[3-(2-amino-6-bromoanilino)propyl]-N-(2-hydroxyethyl)carbamate
SMILESCC(C)(C)OC(=O)N(CCO)CCCNc1c(N)cccc1Br
InChIInChI=1S/C16H26BrN3O3/c1-16(2,3)23-15(22)20(10-11-21)9-5-8-19-14-12(17)6-4-7-13(14)18/h4,6-7,19,21H,5,8-11,18H2,1-3H3
InChIKeyHPNLJQUSISAKKR-UHFFFAOYSA-N
XLogP3.06
TPSA87.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.31
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-(2-amino-6-bromoanilino)propyl]-N-(2-hydroxyethyl)carbamate?
The IUPAC name of tert-butyl N-[3-(2-amino-6-bromoanilino)propyl]-N-(2-hydroxyethyl)carbamate (CID 169121651) is tert-butyl N-[3-(2-amino-6-bromoanilino)propyl]-N-(2-hydroxyethyl)carbamate.
What is the SMILES notation for tert-butyl N-[3-(2-amino-6-bromoanilino)propyl]-N-(2-hydroxyethyl)carbamate?
The canonical SMILES for tert-butyl N-[3-(2-amino-6-bromoanilino)propyl]-N-(2-hydroxyethyl)carbamate is CC(C)(C)OC(=O)N(CCO)CCCNc1c(N)cccc1Br.
What is the InChIKey of tert-butyl N-[3-(2-amino-6-bromoanilino)propyl]-N-(2-hydroxyethyl)carbamate?
The InChIKey is HPNLJQUSISAKKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26BrN3O3/c1-16(2,3)23-15(22)20(10-11-21)9-5-8-19-14-12(17)6-4-7-13(14)18/h4,6-7,19,21H,5,8-11,18H2,1-3H3.
What are the key properties of tert-butyl N-[3-(2-amino-6-bromoanilino)propyl]-N-(2-hydroxyethyl)carbamate?
tert-butyl N-[3-(2-amino-6-bromoanilino)propyl]-N-(2-hydroxyethyl)carbamate has a molecular weight of 388.31 g/mol, XLogP of 3.06, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(2-amino-6-bromoanilino)propyl]-N-(2-hydroxyethyl)carbamate is sourced from PubChem (CID 169121651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).