(2R,3S)-1-chloro-3-(dibenzylamino)butan-2-ol

C18H22ClNO — CID 15236756

IUPAC(2R,3S)-1-chloro-3-(dibenzylamino)butan-2-ol
SMILESC[C@@H]([C@@H](O)CCl)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C18H22ClNO/c1-15(18(21)12-19)20(13-16-8-4-2-5-9-16)14-17-10-6-3-7-11-17/h2-11,15,18,21H,12-14H2,1H3/t15-,18-/m0/s1
InChIKeyGVJAKSRQKCCJMX-YJBOKZPZSA-N
MW303.83 g/mol
LogP3.68
Rot. Bonds7

About (2R,3S)-1-chloro-3-(dibenzylamino)butan-2-ol

(2R,3S)-1-chloro-3-(dibenzylamino)butan-2-ol (PubChem CID 15236756) has the molecular formula C18H22ClNO and a molecular weight of 303.83 g/mol. Its IUPAC name is (2R,3S)-1-chloro-3-(dibenzylamino)butan-2-ol.

Molecular Properties

Compound Name(2R,3S)-1-chloro-3-(dibenzylamino)butan-2-ol
PubChem CID15236756
Molecular FormulaC18H22ClNO
Molecular Weight303.83 g/mol
Exact Mass303.14
IUPAC Name(2R,3S)-1-chloro-3-(dibenzylamino)butan-2-ol
SMILESC[C@@H]([C@@H](O)CCl)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C18H22ClNO/c1-15(18(21)12-19)20(13-16-8-4-2-5-9-16)14-17-10-6-3-7-11-17/h2-11,15,18,21H,12-14H2,1H3/t15-,18-/m0/s1
InChIKeyGVJAKSRQKCCJMX-YJBOKZPZSA-N
XLogP3.68
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.83
LogP ≤ 53.68
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 (2R,3S)-1-chloro-3-(dibenzylamino)butan-2-ol?
The IUPAC name of (2R,3S)-1-chloro-3-(dibenzylamino)butan-2-ol (CID 15236756) is (2R,3S)-1-chloro-3-(dibenzylamino)butan-2-ol.
What is the SMILES notation for (2R,3S)-1-chloro-3-(dibenzylamino)butan-2-ol?
The canonical SMILES for (2R,3S)-1-chloro-3-(dibenzylamino)butan-2-ol is C[C@@H]([C@@H](O)CCl)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of (2R,3S)-1-chloro-3-(dibenzylamino)butan-2-ol?
The InChIKey is GVJAKSRQKCCJMX-YJBOKZPZSA-N. The full InChI is InChI=1S/C18H22ClNO/c1-15(18(21)12-19)20(13-16-8-4-2-5-9-16)14-17-10-6-3-7-11-17/h2-11,15,18,21H,12-14H2,1H3/t15-,18-/m0/s1.
What are the key properties of (2R,3S)-1-chloro-3-(dibenzylamino)butan-2-ol?
(2R,3S)-1-chloro-3-(dibenzylamino)butan-2-ol has a molecular weight of 303.83 g/mol, XLogP of 3.68, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-1-chloro-3-(dibenzylamino)butan-2-ol is sourced from PubChem (CID 15236756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).