3-[(3-aminophenyl)methyl-prop-2-enylamino]prop-1-en-2-ol

C13H18N2O — CID 89159576

IUPAC3-[(3-aminophenyl)methyl-prop-2-enylamino]prop-1-en-2-ol
SMILESC=CCN(CC(=C)O)Cc1cccc(N)c1
InChIInChI=1S/C13H18N2O/c1-3-7-15(9-11(2)16)10-12-5-4-6-13(14)8-12/h3-6,8,16H,1-2,7,9-10,14H2
InChIKeyLNIFBSOJLDDPGK-UHFFFAOYSA-N
MW218.30 g/mol
LogP2.33
Rot. Bonds6

About 3-[(3-aminophenyl)methyl-prop-2-enylamino]prop-1-en-2-ol

3-[(3-aminophenyl)methyl-prop-2-enylamino]prop-1-en-2-ol (PubChem CID 89159576) has the molecular formula C13H18N2O and a molecular weight of 218.30 g/mol. Its IUPAC name is 3-[(3-aminophenyl)methyl-prop-2-enylamino]prop-1-en-2-ol.

Molecular Properties

Compound Name3-[(3-aminophenyl)methyl-prop-2-enylamino]prop-1-en-2-ol
PubChem CID89159576
Molecular FormulaC13H18N2O
Molecular Weight218.30 g/mol
Exact Mass218.14
IUPAC Name3-[(3-aminophenyl)methyl-prop-2-enylamino]prop-1-en-2-ol
SMILESC=CCN(CC(=C)O)Cc1cccc(N)c1
InChIInChI=1S/C13H18N2O/c1-3-7-15(9-11(2)16)10-12-5-4-6-13(14)8-12/h3-6,8,16H,1-2,7,9-10,14H2
InChIKeyLNIFBSOJLDDPGK-UHFFFAOYSA-N
XLogP2.33
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[(3-aminophenyl)methyl-(carboxymethyl)amino]acetic acid
CID 21460485
3-[[cyclopropyl(prop-2-enyl)amino]methyl]aniline
CID 115563307
(E)-N-benzyl-2-bromo-N-prop-2-enylbut-2-en-1-amine
CID 10612741
methyl 2-[benzyl(prop-2-enyl)amino]acetate
CID 10798914
3-[(2-amino-2-oxoethyl)-[(3-aminophenyl)methyl]amino]propanamide
CID 43384175
N-carbamoyl-2-[(3-cyanophenyl)methyl-prop-2-enylamino]acetamide
CID 47470318
3-N,3-N-bis(prop-2-enyl)benzene-1,3-diamine
CID 70485777
N-[(3-aminophenyl)methyl]-N-methylacetamide
CID 28819680
2-[[benzyl(prop-2-enyl)amino]methyl]phenol
CID 11391135
N-[(3-chlorophenyl)methyl]-N-ethylprop-2-en-1-amine
CID 142098945
N-benzyl-3-methyl-N-prop-2-enylbut-3-en-1-amine
CID 144634917
N-benzyl-N-ethylprop-2-en-1-amine;hydrochloride
CID 173066031

Frequently Asked Questions

What is the IUPAC name of 3-[(3-aminophenyl)methyl-prop-2-enylamino]prop-1-en-2-ol?
The IUPAC name of 3-[(3-aminophenyl)methyl-prop-2-enylamino]prop-1-en-2-ol (CID 89159576) is 3-[(3-aminophenyl)methyl-prop-2-enylamino]prop-1-en-2-ol.
What is the SMILES notation for 3-[(3-aminophenyl)methyl-prop-2-enylamino]prop-1-en-2-ol?
The canonical SMILES for 3-[(3-aminophenyl)methyl-prop-2-enylamino]prop-1-en-2-ol is C=CCN(CC(=C)O)Cc1cccc(N)c1.
What is the InChIKey of 3-[(3-aminophenyl)methyl-prop-2-enylamino]prop-1-en-2-ol?
The InChIKey is LNIFBSOJLDDPGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O/c1-3-7-15(9-11(2)16)10-12-5-4-6-13(14)8-12/h3-6,8,16H,1-2,7,9-10,14H2.
What are the key properties of 3-[(3-aminophenyl)methyl-prop-2-enylamino]prop-1-en-2-ol?
3-[(3-aminophenyl)methyl-prop-2-enylamino]prop-1-en-2-ol has a molecular weight of 218.30 g/mol, XLogP of 2.33, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-aminophenyl)methyl-prop-2-enylamino]prop-1-en-2-ol is sourced from PubChem (CID 89159576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).