(2S)-2-(chloromethyl)oxirane;(2S)-1-chloro-3-(2-phenylethylamino)propan-2-ol

C14H21Cl2NO2 — CID 159171306

IUPAC(2S)-2-(chloromethyl)oxirane;(2S)-1-chloro-3-(2-phenylethylamino)propan-2-ol
SMILESClC[C@@H]1CO1.O[C@H](CCl)CNCCc1ccccc1
InChIInChI=1S/C11H16ClNO.C3H5ClO/c12-8-11(14)9-13-7-6-10-4-2-1-3-5-10;4-1-3-2-5-3/h1-5,11,13-14H,6-9H2;3H,1-2H2/t11-;3-/m11/s1
InChIKeyKLSKLSSAFKKVCR-FSHUOQEOSA-N
MW306.23 g/mol
LogP2.04
Rot. Bonds7

About (2S)-2-(chloromethyl)oxirane;(2S)-1-chloro-3-(2-phenylethylamino)propan-2-ol

(2S)-2-(chloromethyl)oxirane;(2S)-1-chloro-3-(2-phenylethylamino)propan-2-ol (PubChem CID 159171306) has the molecular formula C14H21Cl2NO2 and a molecular weight of 306.23 g/mol. Its IUPAC name is (2S)-2-(chloromethyl)oxirane;(2S)-1-chloro-3-(2-phenylethylamino)propan-2-ol.

Molecular Properties

Compound Name(2S)-2-(chloromethyl)oxirane;(2S)-1-chloro-3-(2-phenylethylamino)propan-2-ol
PubChem CID159171306
Molecular FormulaC14H21Cl2NO2
Molecular Weight306.23 g/mol
Exact Mass305.09
IUPAC Name(2S)-2-(chloromethyl)oxirane;(2S)-1-chloro-3-(2-phenylethylamino)propan-2-ol
SMILESClC[C@@H]1CO1.O[C@H](CCl)CNCCc1ccccc1
InChIInChI=1S/C11H16ClNO.C3H5ClO/c12-8-11(14)9-13-7-6-10-4-2-1-3-5-10;4-1-3-2-5-3/h1-5,11,13-14H,6-9H2;3H,1-2H2/t11-;3-/m11/s1
InChIKeyKLSKLSSAFKKVCR-FSHUOQEOSA-N
XLogP2.04
TPSA44.79 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.23
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(chloromethyl)oxirane;(2S)-1-chloro-3-(2-phenylethylamino)propan-2-ol?
The IUPAC name of (2S)-2-(chloromethyl)oxirane;(2S)-1-chloro-3-(2-phenylethylamino)propan-2-ol (CID 159171306) is (2S)-2-(chloromethyl)oxirane;(2S)-1-chloro-3-(2-phenylethylamino)propan-2-ol.
What is the SMILES notation for (2S)-2-(chloromethyl)oxirane;(2S)-1-chloro-3-(2-phenylethylamino)propan-2-ol?
The canonical SMILES for (2S)-2-(chloromethyl)oxirane;(2S)-1-chloro-3-(2-phenylethylamino)propan-2-ol is ClC[C@@H]1CO1.O[C@H](CCl)CNCCc1ccccc1.
What is the InChIKey of (2S)-2-(chloromethyl)oxirane;(2S)-1-chloro-3-(2-phenylethylamino)propan-2-ol?
The InChIKey is KLSKLSSAFKKVCR-FSHUOQEOSA-N. The full InChI is InChI=1S/C11H16ClNO.C3H5ClO/c12-8-11(14)9-13-7-6-10-4-2-1-3-5-10;4-1-3-2-5-3/h1-5,11,13-14H,6-9H2;3H,1-2H2/t11-;3-/m11/s1.
What are the key properties of (2S)-2-(chloromethyl)oxirane;(2S)-1-chloro-3-(2-phenylethylamino)propan-2-ol?
(2S)-2-(chloromethyl)oxirane;(2S)-1-chloro-3-(2-phenylethylamino)propan-2-ol has a molecular weight of 306.23 g/mol, XLogP of 2.04, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(chloromethyl)oxirane;(2S)-1-chloro-3-(2-phenylethylamino)propan-2-ol is sourced from PubChem (CID 159171306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).