2-amino-N-[2-[4-(hydroxymethyl)phenyl]ethyl]-N'-methylbenzenecarboximidamide

C17H21N3O — CID 88989098

IUPAC2-amino-N-[2-[4-(hydroxymethyl)phenyl]ethyl]-N'-methylbenzenecarboximidamide
SMILESC/N=C(\NCCc1ccc(CO)cc1)c1ccccc1N
InChIInChI=1S/C17H21N3O/c1-19-17(15-4-2-3-5-16(15)18)20-11-10-13-6-8-14(12-21)9-7-13/h2-9,21H,10-12,18H2,1H3,(H,19,20)
InChIKeyPBLOPZXKLNNNSB-UHFFFAOYSA-N
MW283.38 g/mol
LogP1.97
Rot. Bonds5

About 2-amino-N-[2-[4-(hydroxymethyl)phenyl]ethyl]-N'-methylbenzenecarboximidamide

2-amino-N-[2-[4-(hydroxymethyl)phenyl]ethyl]-N'-methylbenzenecarboximidamide (PubChem CID 88989098) has the molecular formula C17H21N3O and a molecular weight of 283.38 g/mol. Its IUPAC name is 2-amino-N-[2-[4-(hydroxymethyl)phenyl]ethyl]-N'-methylbenzenecarboximidamide.

Molecular Properties

Compound Name2-amino-N-[2-[4-(hydroxymethyl)phenyl]ethyl]-N'-methylbenzenecarboximidamide
PubChem CID88989098
Molecular FormulaC17H21N3O
Molecular Weight283.38 g/mol
Exact Mass283.17
IUPAC Name2-amino-N-[2-[4-(hydroxymethyl)phenyl]ethyl]-N'-methylbenzenecarboximidamide
SMILESC/N=C(\NCCc1ccc(CO)cc1)c1ccccc1N
InChIInChI=1S/C17H21N3O/c1-19-17(15-4-2-3-5-16(15)18)20-11-10-13-6-8-14(12-21)9-7-13/h2-9,21H,10-12,18H2,1H3,(H,19,20)
InChIKeyPBLOPZXKLNNNSB-UHFFFAOYSA-N
XLogP1.97
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.38
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[2-[4-(hydroxymethyl)phenyl]ethyl]-N'-methylbenzenecarboximidamide?
The IUPAC name of 2-amino-N-[2-[4-(hydroxymethyl)phenyl]ethyl]-N'-methylbenzenecarboximidamide (CID 88989098) is 2-amino-N-[2-[4-(hydroxymethyl)phenyl]ethyl]-N'-methylbenzenecarboximidamide.
What is the SMILES notation for 2-amino-N-[2-[4-(hydroxymethyl)phenyl]ethyl]-N'-methylbenzenecarboximidamide?
The canonical SMILES for 2-amino-N-[2-[4-(hydroxymethyl)phenyl]ethyl]-N'-methylbenzenecarboximidamide is C/N=C(\NCCc1ccc(CO)cc1)c1ccccc1N.
What is the InChIKey of 2-amino-N-[2-[4-(hydroxymethyl)phenyl]ethyl]-N'-methylbenzenecarboximidamide?
The InChIKey is PBLOPZXKLNNNSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O/c1-19-17(15-4-2-3-5-16(15)18)20-11-10-13-6-8-14(12-21)9-7-13/h2-9,21H,10-12,18H2,1H3,(H,19,20).
What are the key properties of 2-amino-N-[2-[4-(hydroxymethyl)phenyl]ethyl]-N'-methylbenzenecarboximidamide?
2-amino-N-[2-[4-(hydroxymethyl)phenyl]ethyl]-N'-methylbenzenecarboximidamide has a molecular weight of 283.38 g/mol, XLogP of 1.97, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[2-[4-(hydroxymethyl)phenyl]ethyl]-N'-methylbenzenecarboximidamide is sourced from PubChem (CID 88989098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).