2-[[(E)-3-chloroprop-2-enyl]amino]propane-1,3-diol

C6H12ClNO2 — CID 107900017

IUPAC2-[[(E)-3-chloroprop-2-enyl]amino]propane-1,3-diol
SMILESOCC(CO)NC/C=C/Cl
InChIInChI=1S/C6H12ClNO2/c7-2-1-3-8-6(4-9)5-10/h1-2,6,8-10H,3-5H2/b2-1+
InChIKeyNVQHRBXOLBAMRL-OWOJBTEDSA-N
MW165.62 g/mol
LogP-0.32
Rot. Bonds5

About 2-[[(E)-3-chloroprop-2-enyl]amino]propane-1,3-diol

2-[[(E)-3-chloroprop-2-enyl]amino]propane-1,3-diol (PubChem CID 107900017) has the molecular formula C6H12ClNO2 and a molecular weight of 165.62 g/mol. Its IUPAC name is 2-[[(E)-3-chloroprop-2-enyl]amino]propane-1,3-diol.

Molecular Properties

Compound Name2-[[(E)-3-chloroprop-2-enyl]amino]propane-1,3-diol
PubChem CID107900017
Molecular FormulaC6H12ClNO2
Molecular Weight165.62 g/mol
Exact Mass165.06
IUPAC Name2-[[(E)-3-chloroprop-2-enyl]amino]propane-1,3-diol
SMILESOCC(CO)NC/C=C/Cl
InChIInChI=1S/C6H12ClNO2/c7-2-1-3-8-6(4-9)5-10/h1-2,6,8-10H,3-5H2/b2-1+
InChIKeyNVQHRBXOLBAMRL-OWOJBTEDSA-N
XLogP-0.32
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.62
LogP ≤ 5-0.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[(E)-3-chloroprop-2-enyl]amino]-3-methoxypropan-1-ol
CID 106190608
2-[[(E)-4-chlorobut-2-enyl]amino]butan-1-ol
CID 81430679
2-(3-phenylprop-2-enylamino)propane-1,3-diol
CID 77065033
3-[[(E)-3-chloroprop-2-enyl]amino]-2-methylpropan-1-ol
CID 107900002
N-[(E)-3-chloroprop-2-enyl]-1-methoxypropan-2-amine
CID 107899576
6-(3-chloroprop-2-enylamino)-2-methylheptanoic acid
CID 77064604
2-[[(E)-3-phenylprop-2-enyl]amino]butan-1-ol;hydrochloride
CID 17290182
(2R)-2-[[(E)-3-(4-fluorophenyl)prop-2-enyl]amino]butan-1-ol
CID 96907769
methyl 4-(1,3-dihydroxypropan-2-ylamino)-2-ethylbut-2-enoate
CID 103237021
(E)-3-chloro-N-[1-(furan-2-yl)ethyl]prop-2-en-1-amine
CID 104578507
N-[(E)-3-chloroprop-2-enyl]-2-methylsulfinylpropan-1-amine
CID 107900337
(E)-3-chloro-N-[(1S)-1-(2-methoxyphenyl)ethyl]prop-2-en-1-amine
CID 107900160

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-3-chloroprop-2-enyl]amino]propane-1,3-diol?
The IUPAC name of 2-[[(E)-3-chloroprop-2-enyl]amino]propane-1,3-diol (CID 107900017) is 2-[[(E)-3-chloroprop-2-enyl]amino]propane-1,3-diol.
What is the SMILES notation for 2-[[(E)-3-chloroprop-2-enyl]amino]propane-1,3-diol?
The canonical SMILES for 2-[[(E)-3-chloroprop-2-enyl]amino]propane-1,3-diol is OCC(CO)NC/C=C/Cl.
What is the InChIKey of 2-[[(E)-3-chloroprop-2-enyl]amino]propane-1,3-diol?
The InChIKey is NVQHRBXOLBAMRL-OWOJBTEDSA-N. The full InChI is InChI=1S/C6H12ClNO2/c7-2-1-3-8-6(4-9)5-10/h1-2,6,8-10H,3-5H2/b2-1+.
What are the key properties of 2-[[(E)-3-chloroprop-2-enyl]amino]propane-1,3-diol?
2-[[(E)-3-chloroprop-2-enyl]amino]propane-1,3-diol has a molecular weight of 165.62 g/mol, XLogP of -0.32, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-3-chloroprop-2-enyl]amino]propane-1,3-diol is sourced from PubChem (CID 107900017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).