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

C8H16ClNO — CID 81430679

IUPAC2-[[(E)-4-chlorobut-2-enyl]amino]butan-1-ol
SMILESCCC(CO)NC/C=C/CCl
InChIInChI=1S/C8H16ClNO/c1-2-8(7-11)10-6-4-3-5-9/h3-4,8,10-11H,2,5-7H2,1H3/b4-3+
InChIKeyUYQAXBFFAZKZKK-ONEGZZNKSA-N
MW177.68 g/mol
LogP1.14
Rot. Bonds6

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

2-[[(E)-4-chlorobut-2-enyl]amino]butan-1-ol (PubChem CID 81430679) has the molecular formula C8H16ClNO and a molecular weight of 177.68 g/mol. Its IUPAC name is 2-[[(E)-4-chlorobut-2-enyl]amino]butan-1-ol.

Molecular Properties

Compound Name2-[[(E)-4-chlorobut-2-enyl]amino]butan-1-ol
PubChem CID81430679
Molecular FormulaC8H16ClNO
Molecular Weight177.68 g/mol
Exact Mass177.09
IUPAC Name2-[[(E)-4-chlorobut-2-enyl]amino]butan-1-ol
SMILESCCC(CO)NC/C=C/CCl
InChIInChI=1S/C8H16ClNO/c1-2-8(7-11)10-6-4-3-5-9/h3-4,8,10-11H,2,5-7H2,1H3/b4-3+
InChIKeyUYQAXBFFAZKZKK-ONEGZZNKSA-N
XLogP1.14
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.68
LogP ≤ 51.14
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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Related Compounds

2-[[(E)-3-phenylprop-2-enyl]amino]butan-1-ol;hydrochloride
CID 17290182
2-[[(E)-3-chloroprop-2-enyl]amino]propane-1,3-diol
CID 107900017
(2R)-2-[[(E)-3-(4-fluorophenyl)prop-2-enyl]amino]butan-1-ol
CID 96907769
N-[(E)-but-2-enyl]-1-chloropentan-3-amine
CID 107897783
2-chloro-N-[(2R)-1-hydroxybutan-2-yl]acetamide
CID 12032305
2-[[(E)-3-chloroprop-2-enyl]amino]-3-methoxypropan-1-ol
CID 106190608
2-(2,2-dimethylpropylamino)butan-1-ol
CID 61323905
(2S)-2-[2-[[(2S)-1-aminobutan-2-yl]amino]ethylamino]butan-1-ol
CID 101136942
(2S)-2-(pentylamino)butan-1-ol
CID 28724748
2-(decylamino)butan-1-ol
CID 60668820
(2R)-2-[2-(propylamino)ethylamino]butan-1-ol
CID 126512717
N-[(2R)-1-hydroxybutan-2-yl]formamide
CID 55286549

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-4-chlorobut-2-enyl]amino]butan-1-ol?
The IUPAC name of 2-[[(E)-4-chlorobut-2-enyl]amino]butan-1-ol (CID 81430679) is 2-[[(E)-4-chlorobut-2-enyl]amino]butan-1-ol.
What is the SMILES notation for 2-[[(E)-4-chlorobut-2-enyl]amino]butan-1-ol?
The canonical SMILES for 2-[[(E)-4-chlorobut-2-enyl]amino]butan-1-ol is CCC(CO)NC/C=C/CCl.
What is the InChIKey of 2-[[(E)-4-chlorobut-2-enyl]amino]butan-1-ol?
The InChIKey is UYQAXBFFAZKZKK-ONEGZZNKSA-N. The full InChI is InChI=1S/C8H16ClNO/c1-2-8(7-11)10-6-4-3-5-9/h3-4,8,10-11H,2,5-7H2,1H3/b4-3+.
What are the key properties of 2-[[(E)-4-chlorobut-2-enyl]amino]butan-1-ol?
2-[[(E)-4-chlorobut-2-enyl]amino]butan-1-ol has a molecular weight of 177.68 g/mol, XLogP of 1.14, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-4-chlorobut-2-enyl]amino]butan-1-ol is sourced from PubChem (CID 81430679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).