tert-butyl N-benzyl-N-(3-chloropropyl)carbamate

C15H22ClNO2 — CID 11098062

IUPACtert-butyl N-benzyl-N-(3-chloropropyl)carbamate
SMILESCC(C)(C)OC(=O)N(CCCCl)Cc1ccccc1
InChIInChI=1S/C15H22ClNO2/c1-15(2,3)19-14(18)17(11-7-10-16)12-13-8-5-4-6-9-13/h4-6,8-9H,7,10-12H2,1-3H3
InChIKeyIVWHCFJBNXJXEV-UHFFFAOYSA-N
MW283.80 g/mol
LogP4.05
Rot. Bonds5

About tert-butyl N-benzyl-N-(3-chloropropyl)carbamate

tert-butyl N-benzyl-N-(3-chloropropyl)carbamate (PubChem CID 11098062) has the molecular formula C15H22ClNO2 and a molecular weight of 283.80 g/mol. Its IUPAC name is tert-butyl N-benzyl-N-(3-chloropropyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-benzyl-N-(3-chloropropyl)carbamate
PubChem CID11098062
Molecular FormulaC15H22ClNO2
Molecular Weight283.80 g/mol
Exact Mass283.13
IUPAC Nametert-butyl N-benzyl-N-(3-chloropropyl)carbamate
SMILESCC(C)(C)OC(=O)N(CCCCl)Cc1ccccc1
InChIInChI=1S/C15H22ClNO2/c1-15(2,3)19-14(18)17(11-7-10-16)12-13-8-5-4-6-9-13/h4-6,8-9H,7,10-12H2,1-3H3
InChIKeyIVWHCFJBNXJXEV-UHFFFAOYSA-N
XLogP4.05
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.80
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze tert-butyl N-benzyl-N-(3-chloropropyl)carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-benzyl-N-(3-chloropropyl)carbamate?
The IUPAC name of tert-butyl N-benzyl-N-(3-chloropropyl)carbamate (CID 11098062) is tert-butyl N-benzyl-N-(3-chloropropyl)carbamate.
What is the SMILES notation for tert-butyl N-benzyl-N-(3-chloropropyl)carbamate?
The canonical SMILES for tert-butyl N-benzyl-N-(3-chloropropyl)carbamate is CC(C)(C)OC(=O)N(CCCCl)Cc1ccccc1.
What is the InChIKey of tert-butyl N-benzyl-N-(3-chloropropyl)carbamate?
The InChIKey is IVWHCFJBNXJXEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClNO2/c1-15(2,3)19-14(18)17(11-7-10-16)12-13-8-5-4-6-9-13/h4-6,8-9H,7,10-12H2,1-3H3.
What are the key properties of tert-butyl N-benzyl-N-(3-chloropropyl)carbamate?
tert-butyl N-benzyl-N-(3-chloropropyl)carbamate has a molecular weight of 283.80 g/mol, XLogP of 4.05, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-benzyl-N-(3-chloropropyl)carbamate is sourced from PubChem (CID 11098062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).