1-(prop-2-enylamino)butan-1-ol;hydrochloride

C7H16ClNO — CID 174837372

IUPAC1-(prop-2-enylamino)butan-1-ol;hydrochloride
SMILESC=CCNC(O)CCC.Cl
InChIInChI=1S/C7H15NO.ClH/c1-3-5-7(9)8-6-4-2;/h4,7-9H,2-3,5-6H2,1H3;1H
InChIKeyYKXDWZUGILWXMP-UHFFFAOYSA-N
MW165.66 g/mol
LogP1.30
Rot. Bonds5

About 1-(prop-2-enylamino)butan-1-ol;hydrochloride

1-(prop-2-enylamino)butan-1-ol;hydrochloride (PubChem CID 174837372) has the molecular formula C7H16ClNO and a molecular weight of 165.66 g/mol. Its IUPAC name is 1-(prop-2-enylamino)butan-1-ol;hydrochloride.

Molecular Properties

Compound Name1-(prop-2-enylamino)butan-1-ol;hydrochloride
PubChem CID174837372
Molecular FormulaC7H16ClNO
Molecular Weight165.66 g/mol
Exact Mass165.09
IUPAC Name1-(prop-2-enylamino)butan-1-ol;hydrochloride
SMILESC=CCNC(O)CCC.Cl
InChIInChI=1S/C7H15NO.ClH/c1-3-5-7(9)8-6-4-2;/h4,7-9H,2-3,5-6H2,1H3;1H
InChIKeyYKXDWZUGILWXMP-UHFFFAOYSA-N
XLogP1.30
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.66
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

bis(prop-2-enylamino)methanol
CID 129192337
2-(prop-2-enylamino)tetradecane-1,1-diol
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N-pentan-2-yl-2-(prop-2-enylamino)propanamide
CID 43113010
N-prop-2-enylhex-1-yn-3-amine
CID 106229885
N-prop-2-enylundecan-6-amine
CID 43755395
amino-(prop-2-enylamino)methanol
CID 126627121
1-N,1-N'-bis(prop-2-enyl)decane-1,1-diamine
CID 118539190
N-prop-2-enylheptan-3-amine
CID 63946261
3-amino-2-hydroxy-N-prop-2-enylhexanamide;hydrochloride
CID 139291083
N-prop-2-enylpropan-2-amine
CID 520711
N-prop-2-enylpropan-2-amine
CID 159979595
(2R)-3-(1-hydroxybutylamino)propane-1,2-diol
CID 156656657

Frequently Asked Questions

What is the IUPAC name of 1-(prop-2-enylamino)butan-1-ol;hydrochloride?
The IUPAC name of 1-(prop-2-enylamino)butan-1-ol;hydrochloride (CID 174837372) is 1-(prop-2-enylamino)butan-1-ol;hydrochloride.
What is the SMILES notation for 1-(prop-2-enylamino)butan-1-ol;hydrochloride?
The canonical SMILES for 1-(prop-2-enylamino)butan-1-ol;hydrochloride is C=CCNC(O)CCC.Cl.
What is the InChIKey of 1-(prop-2-enylamino)butan-1-ol;hydrochloride?
The InChIKey is YKXDWZUGILWXMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15NO.ClH/c1-3-5-7(9)8-6-4-2;/h4,7-9H,2-3,5-6H2,1H3;1H.
What are the key properties of 1-(prop-2-enylamino)butan-1-ol;hydrochloride?
1-(prop-2-enylamino)butan-1-ol;hydrochloride has a molecular weight of 165.66 g/mol, XLogP of 1.30, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(prop-2-enylamino)butan-1-ol;hydrochloride is sourced from PubChem (CID 174837372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).