3-[[[(E)-3-chloroprop-2-enyl]-ethylamino]methyl]phenol

C12H16ClNO — CID 10376384

IUPAC3-[[[(E)-3-chloroprop-2-enyl]-ethylamino]methyl]phenol
SMILESCCN(C/C=C/Cl)Cc1cccc(O)c1
InChIInChI=1S/C12H16ClNO/c1-2-14(8-4-7-13)10-11-5-3-6-12(15)9-11/h3-7,9,15H,2,8,10H2,1H3/b7-4+
InChIKeySDOXLALUXLTVCE-QPJJXVBHSA-N
MW225.72 g/mol
LogP2.97
Rot. Bonds5

About 3-[[[(E)-3-chloroprop-2-enyl]-ethylamino]methyl]phenol

3-[[[(E)-3-chloroprop-2-enyl]-ethylamino]methyl]phenol (PubChem CID 10376384) has the molecular formula C12H16ClNO and a molecular weight of 225.72 g/mol. Its IUPAC name is 3-[[[(E)-3-chloroprop-2-enyl]-ethylamino]methyl]phenol.

Molecular Properties

Compound Name3-[[[(E)-3-chloroprop-2-enyl]-ethylamino]methyl]phenol
PubChem CID10376384
Molecular FormulaC12H16ClNO
Molecular Weight225.72 g/mol
Exact Mass225.09
IUPAC Name3-[[[(E)-3-chloroprop-2-enyl]-ethylamino]methyl]phenol
SMILESCCN(C/C=C/Cl)Cc1cccc(O)c1
InChIInChI=1S/C12H16ClNO/c1-2-14(8-4-7-13)10-11-5-3-6-12(15)9-11/h3-7,9,15H,2,8,10H2,1H3/b7-4+
InChIKeySDOXLALUXLTVCE-QPJJXVBHSA-N
XLogP2.97
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.72
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[[[(E)-3-chloroprop-2-enyl]-ethylamino]methyl]phenol?
The IUPAC name of 3-[[[(E)-3-chloroprop-2-enyl]-ethylamino]methyl]phenol (CID 10376384) is 3-[[[(E)-3-chloroprop-2-enyl]-ethylamino]methyl]phenol.
What is the SMILES notation for 3-[[[(E)-3-chloroprop-2-enyl]-ethylamino]methyl]phenol?
The canonical SMILES for 3-[[[(E)-3-chloroprop-2-enyl]-ethylamino]methyl]phenol is CCN(C/C=C/Cl)Cc1cccc(O)c1.
What is the InChIKey of 3-[[[(E)-3-chloroprop-2-enyl]-ethylamino]methyl]phenol?
The InChIKey is SDOXLALUXLTVCE-QPJJXVBHSA-N. The full InChI is InChI=1S/C12H16ClNO/c1-2-14(8-4-7-13)10-11-5-3-6-12(15)9-11/h3-7,9,15H,2,8,10H2,1H3/b7-4+.
What are the key properties of 3-[[[(E)-3-chloroprop-2-enyl]-ethylamino]methyl]phenol?
3-[[[(E)-3-chloroprop-2-enyl]-ethylamino]methyl]phenol has a molecular weight of 225.72 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[(E)-3-chloroprop-2-enyl]-ethylamino]methyl]phenol is sourced from PubChem (CID 10376384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).