(1-chloro-4-phenylbutan-2-yl) carbamate

C11H14ClNO2 — CID 24836170

IUPAC(1-chloro-4-phenylbutan-2-yl) carbamate
SMILESNC(=O)OC(CCl)CCc1ccccc1
InChIInChI=1S/C11H14ClNO2/c12-8-10(15-11(13)14)7-6-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H2,13,14)
InChIKeyCJMJGCFCBKZGJC-UHFFFAOYSA-N
MW227.69 g/mol
LogP2.32
Rot. Bonds5

About (1-chloro-4-phenylbutan-2-yl) carbamate

(1-chloro-4-phenylbutan-2-yl) carbamate (PubChem CID 24836170) has the molecular formula C11H14ClNO2 and a molecular weight of 227.69 g/mol. Its IUPAC name is (1-chloro-4-phenylbutan-2-yl) carbamate.

Molecular Properties

Compound Name(1-chloro-4-phenylbutan-2-yl) carbamate
PubChem CID24836170
Molecular FormulaC11H14ClNO2
Molecular Weight227.69 g/mol
Exact Mass227.07
IUPAC Name(1-chloro-4-phenylbutan-2-yl) carbamate
SMILESNC(=O)OC(CCl)CCc1ccccc1
InChIInChI=1S/C11H14ClNO2/c12-8-10(15-11(13)14)7-6-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H2,13,14)
InChIKeyCJMJGCFCBKZGJC-UHFFFAOYSA-N
XLogP2.32
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.69
LogP ≤ 52.32
H-Bond Donors ≤ 51
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 (1-chloro-4-phenylbutan-2-yl) carbamate?
The IUPAC name of (1-chloro-4-phenylbutan-2-yl) carbamate (CID 24836170) is (1-chloro-4-phenylbutan-2-yl) carbamate.
What is the SMILES notation for (1-chloro-4-phenylbutan-2-yl) carbamate?
The canonical SMILES for (1-chloro-4-phenylbutan-2-yl) carbamate is NC(=O)OC(CCl)CCc1ccccc1.
What is the InChIKey of (1-chloro-4-phenylbutan-2-yl) carbamate?
The InChIKey is CJMJGCFCBKZGJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClNO2/c12-8-10(15-11(13)14)7-6-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H2,13,14).
What are the key properties of (1-chloro-4-phenylbutan-2-yl) carbamate?
(1-chloro-4-phenylbutan-2-yl) carbamate has a molecular weight of 227.69 g/mol, XLogP of 2.32, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-chloro-4-phenylbutan-2-yl) carbamate is sourced from PubChem (CID 24836170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).