tert-butyl N-(3-chloropropyl)-N-[(4-methylphenyl)methyl]carbamate

C16H24ClNO2 — CID 15189997

IUPACtert-butyl N-(3-chloropropyl)-N-[(4-methylphenyl)methyl]carbamate
SMILESCc1ccc(CN(CCCCl)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C16H24ClNO2/c1-13-6-8-14(9-7-13)12-18(11-5-10-17)15(19)20-16(2,3)4/h6-9H,5,10-12H2,1-4H3
InChIKeyDVJMTWXTOWNKQS-UHFFFAOYSA-N
MW297.83 g/mol
LogP4.36
Rot. Bonds5

About tert-butyl N-(3-chloropropyl)-N-[(4-methylphenyl)methyl]carbamate

tert-butyl N-(3-chloropropyl)-N-[(4-methylphenyl)methyl]carbamate (PubChem CID 15189997) has the molecular formula C16H24ClNO2 and a molecular weight of 297.83 g/mol. Its IUPAC name is tert-butyl N-(3-chloropropyl)-N-[(4-methylphenyl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(3-chloropropyl)-N-[(4-methylphenyl)methyl]carbamate
PubChem CID15189997
Molecular FormulaC16H24ClNO2
Molecular Weight297.83 g/mol
Exact Mass297.15
IUPAC Nametert-butyl N-(3-chloropropyl)-N-[(4-methylphenyl)methyl]carbamate
SMILESCc1ccc(CN(CCCCl)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C16H24ClNO2/c1-13-6-8-14(9-7-13)12-18(11-5-10-17)15(19)20-16(2,3)4/h6-9H,5,10-12H2,1-4H3
InChIKeyDVJMTWXTOWNKQS-UHFFFAOYSA-N
XLogP4.36
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.83
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(3-chloropropyl)-N-[(4-methylphenyl)methyl]carbamate?
The IUPAC name of tert-butyl N-(3-chloropropyl)-N-[(4-methylphenyl)methyl]carbamate (CID 15189997) is tert-butyl N-(3-chloropropyl)-N-[(4-methylphenyl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-(3-chloropropyl)-N-[(4-methylphenyl)methyl]carbamate?
The canonical SMILES for tert-butyl N-(3-chloropropyl)-N-[(4-methylphenyl)methyl]carbamate is Cc1ccc(CN(CCCCl)C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-(3-chloropropyl)-N-[(4-methylphenyl)methyl]carbamate?
The InChIKey is DVJMTWXTOWNKQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClNO2/c1-13-6-8-14(9-7-13)12-18(11-5-10-17)15(19)20-16(2,3)4/h6-9H,5,10-12H2,1-4H3.
What are the key properties of tert-butyl N-(3-chloropropyl)-N-[(4-methylphenyl)methyl]carbamate?
tert-butyl N-(3-chloropropyl)-N-[(4-methylphenyl)methyl]carbamate has a molecular weight of 297.83 g/mol, XLogP of 4.36, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(3-chloropropyl)-N-[(4-methylphenyl)methyl]carbamate is sourced from PubChem (CID 15189997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).