(2S)-1-chloro-3-(cyclohexa-1,3-dien-1-ylmethylamino)propan-2-ol

C10H16ClNO — CID 163730681

IUPAC(2S)-1-chloro-3-(cyclohexa-1,3-dien-1-ylmethylamino)propan-2-ol
SMILESO[C@H](CCl)CNCC1=CC=CCC1
InChIInChI=1S/C10H16ClNO/c11-6-10(13)8-12-7-9-4-2-1-3-5-9/h1-2,4,10,12-13H,3,5-8H2/t10-/m1/s1
InChIKeyKZGZPTFFSZCAAS-SNVBAGLBSA-N
MW201.70 g/mol
LogP1.45
Rot. Bonds5

About (2S)-1-chloro-3-(cyclohexa-1,3-dien-1-ylmethylamino)propan-2-ol

(2S)-1-chloro-3-(cyclohexa-1,3-dien-1-ylmethylamino)propan-2-ol (PubChem CID 163730681) has the molecular formula C10H16ClNO and a molecular weight of 201.70 g/mol. Its IUPAC name is (2S)-1-chloro-3-(cyclohexa-1,3-dien-1-ylmethylamino)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-chloro-3-(cyclohexa-1,3-dien-1-ylmethylamino)propan-2-ol
PubChem CID163730681
Molecular FormulaC10H16ClNO
Molecular Weight201.70 g/mol
Exact Mass201.09
IUPAC Name(2S)-1-chloro-3-(cyclohexa-1,3-dien-1-ylmethylamino)propan-2-ol
SMILESO[C@H](CCl)CNCC1=CC=CCC1
InChIInChI=1S/C10H16ClNO/c11-6-10(13)8-12-7-9-4-2-1-3-5-9/h1-2,4,10,12-13H,3,5-8H2/t10-/m1/s1
InChIKeyKZGZPTFFSZCAAS-SNVBAGLBSA-N
XLogP1.45
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.70
LogP ≤ 51.45
H-Bond Donors ≤ 52
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 (2S)-1-chloro-3-(cyclohexa-1,3-dien-1-ylmethylamino)propan-2-ol?
The IUPAC name of (2S)-1-chloro-3-(cyclohexa-1,3-dien-1-ylmethylamino)propan-2-ol (CID 163730681) is (2S)-1-chloro-3-(cyclohexa-1,3-dien-1-ylmethylamino)propan-2-ol.
What is the SMILES notation for (2S)-1-chloro-3-(cyclohexa-1,3-dien-1-ylmethylamino)propan-2-ol?
The canonical SMILES for (2S)-1-chloro-3-(cyclohexa-1,3-dien-1-ylmethylamino)propan-2-ol is O[C@H](CCl)CNCC1=CC=CCC1.
What is the InChIKey of (2S)-1-chloro-3-(cyclohexa-1,3-dien-1-ylmethylamino)propan-2-ol?
The InChIKey is KZGZPTFFSZCAAS-SNVBAGLBSA-N. The full InChI is InChI=1S/C10H16ClNO/c11-6-10(13)8-12-7-9-4-2-1-3-5-9/h1-2,4,10,12-13H,3,5-8H2/t10-/m1/s1.
What are the key properties of (2S)-1-chloro-3-(cyclohexa-1,3-dien-1-ylmethylamino)propan-2-ol?
(2S)-1-chloro-3-(cyclohexa-1,3-dien-1-ylmethylamino)propan-2-ol has a molecular weight of 201.70 g/mol, XLogP of 1.45, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-chloro-3-(cyclohexa-1,3-dien-1-ylmethylamino)propan-2-ol is sourced from PubChem (CID 163730681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).