(2S)-2-(2-chloroprop-2-enylamino)-3-methylbutan-1-ol

C8H16ClNO — CID 79249371

IUPAC(2S)-2-(2-chloroprop-2-enylamino)-3-methylbutan-1-ol
SMILESC=C(Cl)CN[C@H](CO)C(C)C
InChIInChI=1S/C8H16ClNO/c1-6(2)8(5-11)10-4-7(3)9/h6,8,10-11H,3-5H2,1-2H3/t8-/m1/s1
InChIKeyFNFSXOQKMAWBJA-MRVPVSSYSA-N
MW177.67 g/mol
LogP1.35
Rot. Bonds5

About (2S)-2-(2-chloroprop-2-enylamino)-3-methylbutan-1-ol

(2S)-2-(2-chloroprop-2-enylamino)-3-methylbutan-1-ol (PubChem CID 79249371) has the molecular formula C8H16ClNO and a molecular weight of 177.67 g/mol. Its IUPAC name is (2S)-2-(2-chloroprop-2-enylamino)-3-methylbutan-1-ol.

Molecular Properties

Compound Name(2S)-2-(2-chloroprop-2-enylamino)-3-methylbutan-1-ol
PubChem CID79249371
Molecular FormulaC8H16ClNO
Molecular Weight177.67 g/mol
Exact Mass177.09
IUPAC Name(2S)-2-(2-chloroprop-2-enylamino)-3-methylbutan-1-ol
SMILESC=C(Cl)CN[C@H](CO)C(C)C
InChIInChI=1S/C8H16ClNO/c1-6(2)8(5-11)10-4-7(3)9/h6,8,10-11H,3-5H2,1-2H3/t8-/m1/s1
InChIKeyFNFSXOQKMAWBJA-MRVPVSSYSA-N
XLogP1.35
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.67
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-chloroprop-2-enylamino)-3-methylbutan-1-ol?
The IUPAC name of (2S)-2-(2-chloroprop-2-enylamino)-3-methylbutan-1-ol (CID 79249371) is (2S)-2-(2-chloroprop-2-enylamino)-3-methylbutan-1-ol.
What is the SMILES notation for (2S)-2-(2-chloroprop-2-enylamino)-3-methylbutan-1-ol?
The canonical SMILES for (2S)-2-(2-chloroprop-2-enylamino)-3-methylbutan-1-ol is C=C(Cl)CN[C@H](CO)C(C)C.
What is the InChIKey of (2S)-2-(2-chloroprop-2-enylamino)-3-methylbutan-1-ol?
The InChIKey is FNFSXOQKMAWBJA-MRVPVSSYSA-N. The full InChI is InChI=1S/C8H16ClNO/c1-6(2)8(5-11)10-4-7(3)9/h6,8,10-11H,3-5H2,1-2H3/t8-/m1/s1.
What are the key properties of (2S)-2-(2-chloroprop-2-enylamino)-3-methylbutan-1-ol?
(2S)-2-(2-chloroprop-2-enylamino)-3-methylbutan-1-ol has a molecular weight of 177.67 g/mol, XLogP of 1.35, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-chloroprop-2-enylamino)-3-methylbutan-1-ol is sourced from PubChem (CID 79249371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).