2-[[2-(3-phenylprop-2-enylamino)ethylamino]methyl]phenol

C18H22N2O — CID 70598852

IUPAC2-[[2-(3-phenylprop-2-enylamino)ethylamino]methyl]phenol
SMILESOc1ccccc1CNCCNCC=Cc1ccccc1
InChIInChI=1S/C18H22N2O/c21-18-11-5-4-10-17(18)15-20-14-13-19-12-6-9-16-7-2-1-3-8-16/h1-11,19-21H,12-15H2
InChIKeyYZGLLHDYTQSLOB-UHFFFAOYSA-N
MW282.39 g/mol
LogP2.78
Rot. Bonds8

About 2-[[2-(3-phenylprop-2-enylamino)ethylamino]methyl]phenol

2-[[2-(3-phenylprop-2-enylamino)ethylamino]methyl]phenol (PubChem CID 70598852) has the molecular formula C18H22N2O and a molecular weight of 282.39 g/mol. Its IUPAC name is 2-[[2-(3-phenylprop-2-enylamino)ethylamino]methyl]phenol.

Molecular Properties

Compound Name2-[[2-(3-phenylprop-2-enylamino)ethylamino]methyl]phenol
PubChem CID70598852
Molecular FormulaC18H22N2O
Molecular Weight282.39 g/mol
Exact Mass282.17
IUPAC Name2-[[2-(3-phenylprop-2-enylamino)ethylamino]methyl]phenol
SMILESOc1ccccc1CNCCNCC=Cc1ccccc1
InChIInChI=1S/C18H22N2O/c21-18-11-5-4-10-17(18)15-20-14-13-19-12-6-9-16-7-2-1-3-8-16/h1-11,19-21H,12-15H2
InChIKeyYZGLLHDYTQSLOB-UHFFFAOYSA-N
XLogP2.78
TPSA44.29 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.39
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[2-(3-phenylprop-2-enylamino)ethylamino]propan-2-ol
CID 4720329
(Z)-3-phenyl-N-(2-phenylethyl)prop-2-en-1-amine
CID 93072278
3-[[(E)-3-phenylprop-2-enyl]amino]propanoic acid;hydrochloride
CID 163331518
N'-(3-phenylprop-2-enyl)propane-1,3-diamine
CID 76940305
4-(3-phenylprop-2-enylamino)butanoic acid
CID 57368017
N',N'-dimethyl-N-[(Z)-3-phenylprop-2-enyl]propane-1,3-diamine
CID 93072425
(E)-N-[(2-methoxyphenyl)methyl]-3-phenylprop-2-en-1-amine;hydrochloride
CID 17206556
3-[2-[[(E)-3-phenylprop-2-enyl]amino]ethylsulfanyl]propan-1-ol
CID 103649041
N-[2-[[(E)-3-phenylprop-2-enyl]amino]ethyl]methanesulfonamide
CID 62341302
N-[[2-(ethoxymethyl)phenyl]methyl]-3-phenylprop-2-en-1-amine
CID 76940344
2-[[(Z)-3-phenylprop-2-enyl]amino]acetic acid
CID 99726876
N'-(3-phenylprop-2-enyl)pentane-1,5-diamine
CID 175973371

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-phenylprop-2-enylamino)ethylamino]methyl]phenol?
The IUPAC name of 2-[[2-(3-phenylprop-2-enylamino)ethylamino]methyl]phenol (CID 70598852) is 2-[[2-(3-phenylprop-2-enylamino)ethylamino]methyl]phenol.
What is the SMILES notation for 2-[[2-(3-phenylprop-2-enylamino)ethylamino]methyl]phenol?
The canonical SMILES for 2-[[2-(3-phenylprop-2-enylamino)ethylamino]methyl]phenol is Oc1ccccc1CNCCNCC=Cc1ccccc1.
What is the InChIKey of 2-[[2-(3-phenylprop-2-enylamino)ethylamino]methyl]phenol?
The InChIKey is YZGLLHDYTQSLOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O/c21-18-11-5-4-10-17(18)15-20-14-13-19-12-6-9-16-7-2-1-3-8-16/h1-11,19-21H,12-15H2.
What are the key properties of 2-[[2-(3-phenylprop-2-enylamino)ethylamino]methyl]phenol?
2-[[2-(3-phenylprop-2-enylamino)ethylamino]methyl]phenol has a molecular weight of 282.39 g/mol, XLogP of 2.78, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-phenylprop-2-enylamino)ethylamino]methyl]phenol is sourced from PubChem (CID 70598852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).