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

C8H16ClNO — CID 81429284

IUPAC3-[[(E)-4-chlorobut-2-enyl]amino]-2-methylpropan-1-ol
SMILESCC(CO)CNC/C=C/CCl
InChIInChI=1S/C8H16ClNO/c1-8(7-11)6-10-5-3-2-4-9/h2-3,8,10-11H,4-7H2,1H3/b3-2+
InChIKeyDBIDTJOCJZWXKW-NSCUHMNNSA-N
MW177.67 g/mol
LogP1.00
Rot. Bonds6

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

3-[[(E)-4-chlorobut-2-enyl]amino]-2-methylpropan-1-ol (PubChem CID 81429284) has the molecular formula C8H16ClNO and a molecular weight of 177.67 g/mol. Its IUPAC name is 3-[[(E)-4-chlorobut-2-enyl]amino]-2-methylpropan-1-ol.

Molecular Properties

Compound Name3-[[(E)-4-chlorobut-2-enyl]amino]-2-methylpropan-1-ol
PubChem CID81429284
Molecular FormulaC8H16ClNO
Molecular Weight177.67 g/mol
Exact Mass177.09
IUPAC Name3-[[(E)-4-chlorobut-2-enyl]amino]-2-methylpropan-1-ol
SMILESCC(CO)CNC/C=C/CCl
InChIInChI=1S/C8H16ClNO/c1-8(7-11)6-10-5-3-2-4-9/h2-3,8,10-11H,4-7H2,1H3/b3-2+
InChIKeyDBIDTJOCJZWXKW-NSCUHMNNSA-N
XLogP1.00
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.67
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 3-[[(E)-4-chlorobut-2-enyl]amino]-2-methylpropan-1-ol?
The IUPAC name of 3-[[(E)-4-chlorobut-2-enyl]amino]-2-methylpropan-1-ol (CID 81429284) is 3-[[(E)-4-chlorobut-2-enyl]amino]-2-methylpropan-1-ol.
What is the SMILES notation for 3-[[(E)-4-chlorobut-2-enyl]amino]-2-methylpropan-1-ol?
The canonical SMILES for 3-[[(E)-4-chlorobut-2-enyl]amino]-2-methylpropan-1-ol is CC(CO)CNC/C=C/CCl.
What is the InChIKey of 3-[[(E)-4-chlorobut-2-enyl]amino]-2-methylpropan-1-ol?
The InChIKey is DBIDTJOCJZWXKW-NSCUHMNNSA-N. The full InChI is InChI=1S/C8H16ClNO/c1-8(7-11)6-10-5-3-2-4-9/h2-3,8,10-11H,4-7H2,1H3/b3-2+.
What are the key properties of 3-[[(E)-4-chlorobut-2-enyl]amino]-2-methylpropan-1-ol?
3-[[(E)-4-chlorobut-2-enyl]amino]-2-methylpropan-1-ol has a molecular weight of 177.67 g/mol, XLogP of 1.00, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(E)-4-chlorobut-2-enyl]amino]-2-methylpropan-1-ol is sourced from PubChem (CID 81429284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).