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

C14H20ClNO2 — CID 89479163

IUPACtert-butyl N-[1-[4-(chloromethyl)phenyl]ethyl]carbamate
SMILESCC(NC(=O)OC(C)(C)C)c1ccc(CCl)cc1
InChIInChI=1S/C14H20ClNO2/c1-10(16-13(17)18-14(2,3)4)12-7-5-11(9-15)6-8-12/h5-8,10H,9H2,1-4H3,(H,16,17)
InChIKeyWNIOYQBDDWKYPN-UHFFFAOYSA-N
MW269.77 g/mol
LogP4.01
Rot. Bonds3

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

tert-butyl N-[1-[4-(chloromethyl)phenyl]ethyl]carbamate (PubChem CID 89479163) has the molecular formula C14H20ClNO2 and a molecular weight of 269.77 g/mol. Its IUPAC name is tert-butyl N-[1-[4-(chloromethyl)phenyl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[4-(chloromethyl)phenyl]ethyl]carbamate
PubChem CID89479163
Molecular FormulaC14H20ClNO2
Molecular Weight269.77 g/mol
Exact Mass269.12
IUPAC Nametert-butyl N-[1-[4-(chloromethyl)phenyl]ethyl]carbamate
SMILESCC(NC(=O)OC(C)(C)C)c1ccc(CCl)cc1
InChIInChI=1S/C14H20ClNO2/c1-10(16-13(17)18-14(2,3)4)12-7-5-11(9-15)6-8-12/h5-8,10H,9H2,1-4H3,(H,16,17)
InChIKeyWNIOYQBDDWKYPN-UHFFFAOYSA-N
XLogP4.01
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.77
LogP ≤ 54.01
H-Bond Donors ≤ 51
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-[1-[4-(hydroxymethyl)phenyl]ethyl]carbamate
CID 58393122
tert-butyl N-[1-[4-(2-methylpropyl)phenyl]ethyl]carbamate
CID 10516674
tert-butyl N-[(1S)-1-(4-chlorophenyl)ethyl]carbamate
CID 81353770
tert-butyl N-[(1R)-1-(4-bromophenyl)ethyl]carbamate
CID 52987808
tert-butyl N-[1-(4-fluorophenyl)ethyl]carbamate
CID 63787964
tert-butyl N-[(1S)-1-[4-(1-hydroxypropyl)phenyl]ethyl]carbamate
CID 59861757
tert-butyl N-[1-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]ethyl]carbamate
CID 123928269
tert-butyl N-[(1S)-1-(4-bromophenyl)ethyl]carbamate;sulfane
CID 158971973
tert-butyl N-[(1R)-1-phenylethyl]carbamate;ethane
CID 143116605
tert-butyl N-[(1S)-1-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]ethyl]carbamate
CID 129386231
tert-butyl N-[(1S)-1-(4-cyanophenyl)ethyl]carbamate
CID 59462304
tert-butyl N-[1-(4-cyclopropylphenyl)ethyl]carbamate
CID 71758365

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[4-(chloromethyl)phenyl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[1-[4-(chloromethyl)phenyl]ethyl]carbamate (CID 89479163) is tert-butyl N-[1-[4-(chloromethyl)phenyl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[4-(chloromethyl)phenyl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[4-(chloromethyl)phenyl]ethyl]carbamate is CC(NC(=O)OC(C)(C)C)c1ccc(CCl)cc1.
What is the InChIKey of tert-butyl N-[1-[4-(chloromethyl)phenyl]ethyl]carbamate?
The InChIKey is WNIOYQBDDWKYPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO2/c1-10(16-13(17)18-14(2,3)4)12-7-5-11(9-15)6-8-12/h5-8,10H,9H2,1-4H3,(H,16,17).
What are the key properties of tert-butyl N-[1-[4-(chloromethyl)phenyl]ethyl]carbamate?
tert-butyl N-[1-[4-(chloromethyl)phenyl]ethyl]carbamate has a molecular weight of 269.77 g/mol, XLogP of 4.01, 3 rotatable bonds, 1 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]carbamate is sourced from PubChem (CID 89479163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).