(2S)-2-[[(E)-4-chlorobut-2-enyl]amino]-3-methylbutan-1-ol

C9H18ClNO — CID 81429014

IUPAC(2S)-2-[[(E)-4-chlorobut-2-enyl]amino]-3-methylbutan-1-ol
SMILESCC(C)[C@@H](CO)NC/C=C/CCl
InChIInChI=1S/C9H18ClNO/c1-8(2)9(7-12)11-6-4-3-5-10/h3-4,8-9,11-12H,5-7H2,1-2H3/b4-3+/t9-/m1/s1
InChIKeyYYBFGSYXIWGKEZ-CDAZIORVSA-N
MW191.70 g/mol
LogP1.39
Rot. Bonds6

About (2S)-2-[[(E)-4-chlorobut-2-enyl]amino]-3-methylbutan-1-ol

(2S)-2-[[(E)-4-chlorobut-2-enyl]amino]-3-methylbutan-1-ol (PubChem CID 81429014) has the molecular formula C9H18ClNO and a molecular weight of 191.70 g/mol. Its IUPAC name is (2S)-2-[[(E)-4-chlorobut-2-enyl]amino]-3-methylbutan-1-ol.

Molecular Properties

Compound Name(2S)-2-[[(E)-4-chlorobut-2-enyl]amino]-3-methylbutan-1-ol
PubChem CID81429014
Molecular FormulaC9H18ClNO
Molecular Weight191.70 g/mol
Exact Mass191.11
IUPAC Name(2S)-2-[[(E)-4-chlorobut-2-enyl]amino]-3-methylbutan-1-ol
SMILESCC(C)[C@@H](CO)NC/C=C/CCl
InChIInChI=1S/C9H18ClNO/c1-8(2)9(7-12)11-6-4-3-5-10/h3-4,8-9,11-12H,5-7H2,1-2H3/b4-3+/t9-/m1/s1
InChIKeyYYBFGSYXIWGKEZ-CDAZIORVSA-N
XLogP1.39
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.70
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(E)-4-chlorobut-2-enyl]amino]-3-methylbutan-1-ol?
The IUPAC name of (2S)-2-[[(E)-4-chlorobut-2-enyl]amino]-3-methylbutan-1-ol (CID 81429014) is (2S)-2-[[(E)-4-chlorobut-2-enyl]amino]-3-methylbutan-1-ol.
What is the SMILES notation for (2S)-2-[[(E)-4-chlorobut-2-enyl]amino]-3-methylbutan-1-ol?
The canonical SMILES for (2S)-2-[[(E)-4-chlorobut-2-enyl]amino]-3-methylbutan-1-ol is CC(C)[C@@H](CO)NC/C=C/CCl.
What is the InChIKey of (2S)-2-[[(E)-4-chlorobut-2-enyl]amino]-3-methylbutan-1-ol?
The InChIKey is YYBFGSYXIWGKEZ-CDAZIORVSA-N. The full InChI is InChI=1S/C9H18ClNO/c1-8(2)9(7-12)11-6-4-3-5-10/h3-4,8-9,11-12H,5-7H2,1-2H3/b4-3+/t9-/m1/s1.
What are the key properties of (2S)-2-[[(E)-4-chlorobut-2-enyl]amino]-3-methylbutan-1-ol?
(2S)-2-[[(E)-4-chlorobut-2-enyl]amino]-3-methylbutan-1-ol has a molecular weight of 191.70 g/mol, XLogP of 1.39, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(E)-4-chlorobut-2-enyl]amino]-3-methylbutan-1-ol is sourced from PubChem (CID 81429014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).