tert-butyl N-[1-[4-(chloromethyl)phenyl]ethyl]-N-propylcarbamate

C17H26ClNO2 — CID 170167324

IUPACtert-butyl N-[1-[4-(chloromethyl)phenyl]ethyl]-N-propylcarbamate
SMILESCCCN(C(=O)OC(C)(C)C)C(C)c1ccc(CCl)cc1
InChIInChI=1S/C17H26ClNO2/c1-6-11-19(16(20)21-17(3,4)5)13(2)15-9-7-14(12-18)8-10-15/h7-10,13H,6,11-12H2,1-5H3
InChIKeySJQBYNXMFKIPMU-UHFFFAOYSA-N
MW311.85 g/mol
LogP5.13
Rot. Bonds5

About tert-butyl N-[1-[4-(chloromethyl)phenyl]ethyl]-N-propylcarbamate

tert-butyl N-[1-[4-(chloromethyl)phenyl]ethyl]-N-propylcarbamate (PubChem CID 170167324) has the molecular formula C17H26ClNO2 and a molecular weight of 311.85 g/mol. Its IUPAC name is tert-butyl N-[1-[4-(chloromethyl)phenyl]ethyl]-N-propylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[4-(chloromethyl)phenyl]ethyl]-N-propylcarbamate
PubChem CID170167324
Molecular FormulaC17H26ClNO2
Molecular Weight311.85 g/mol
Exact Mass311.17
IUPAC Nametert-butyl N-[1-[4-(chloromethyl)phenyl]ethyl]-N-propylcarbamate
SMILESCCCN(C(=O)OC(C)(C)C)C(C)c1ccc(CCl)cc1
InChIInChI=1S/C17H26ClNO2/c1-6-11-19(16(20)21-17(3,4)5)13(2)15-9-7-14(12-18)8-10-15/h7-10,13H,6,11-12H2,1-5H3
InChIKeySJQBYNXMFKIPMU-UHFFFAOYSA-N
XLogP5.13
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.85
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-but-3-ynyl-N-(1-phenylethyl)carbamate
CID 132546673
tert-butyl N-[1-[4-(chloromethyl)phenyl]ethyl]carbamate
CID 89479163
tert-butyl N-butyl-N-[1-[4-methyl-3-(propylamino)phenyl]ethyl]carbamate
CID 102569878
4-(chloromethyl)-N-propan-2-yl-N-propylbenzamide
CID 43269463
tert-butyl N-[(2S)-1-amino-1-oxopropan-2-yl]-N-propylcarbamate
CID 89116741
tert-butyl N-butyl-N-[1-[4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethyl]carbamate
CID 102569881
tert-butyl N-[(R)-deuterio(phenyl)methyl]-N-[(1S)-1-(4-methoxyphenyl)ethyl]carbamate
CID 136864069
tert-butyl N-[2-[4-(chloromethyl)phenoxy]ethyl]-N-methylcarbamate
CID 58870313
ethyl 3-(4-fluorophenyl)-5-[1-(4-fluorophenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-hydroxypentanoate
CID 77279110
2-(3-bromo-4-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]acetic acid
CID 105401996
tert-butyl N-[(1S)-1-(4-bromophenyl)ethyl]-N-butylcarbamate;tert-butyl N-butyl-N-[(1S)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]carbamate;4,4,5,5-tetramethyl-2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-1,3,2-dioxaborolane
CID 159840205
1-phenylethyl(propyl)carbamic acid
CID 57360234

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[4-(chloromethyl)phenyl]ethyl]-N-propylcarbamate?
The IUPAC name of tert-butyl N-[1-[4-(chloromethyl)phenyl]ethyl]-N-propylcarbamate (CID 170167324) is tert-butyl N-[1-[4-(chloromethyl)phenyl]ethyl]-N-propylcarbamate.
What is the SMILES notation for tert-butyl N-[1-[4-(chloromethyl)phenyl]ethyl]-N-propylcarbamate?
The canonical SMILES for tert-butyl N-[1-[4-(chloromethyl)phenyl]ethyl]-N-propylcarbamate is CCCN(C(=O)OC(C)(C)C)C(C)c1ccc(CCl)cc1.
What is the InChIKey of tert-butyl N-[1-[4-(chloromethyl)phenyl]ethyl]-N-propylcarbamate?
The InChIKey is SJQBYNXMFKIPMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26ClNO2/c1-6-11-19(16(20)21-17(3,4)5)13(2)15-9-7-14(12-18)8-10-15/h7-10,13H,6,11-12H2,1-5H3.
What are the key properties of tert-butyl N-[1-[4-(chloromethyl)phenyl]ethyl]-N-propylcarbamate?
tert-butyl N-[1-[4-(chloromethyl)phenyl]ethyl]-N-propylcarbamate has a molecular weight of 311.85 g/mol, XLogP of 5.13, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[4-(chloromethyl)phenyl]ethyl]-N-propylcarbamate is sourced from PubChem (CID 170167324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).