1-[2-(aminomethyl)phenyl]ethyl N-methoxycarbonylbenzenecarboximidate

C18H20N2O3 — CID 145355891

IUPAC1-[2-(aminomethyl)phenyl]ethyl N-methoxycarbonylbenzenecarboximidate
SMILESCOC(=O)N=C(OC(C)c1ccccc1CN)c1ccccc1
InChIInChI=1S/C18H20N2O3/c1-13(16-11-7-6-10-15(16)12-19)23-17(20-18(21)22-2)14-8-4-3-5-9-14/h3-11,13H,12,19H2,1-2H3
InChIKeyKYIYTASTPDLRCU-UHFFFAOYSA-N
MW312.37 g/mol
LogP3.44
Rot. Bonds4

About 1-[2-(aminomethyl)phenyl]ethyl N-methoxycarbonylbenzenecarboximidate

1-[2-(aminomethyl)phenyl]ethyl N-methoxycarbonylbenzenecarboximidate (PubChem CID 145355891) has the molecular formula C18H20N2O3 and a molecular weight of 312.37 g/mol. Its IUPAC name is 1-[2-(aminomethyl)phenyl]ethyl N-methoxycarbonylbenzenecarboximidate.

Molecular Properties

Compound Name1-[2-(aminomethyl)phenyl]ethyl N-methoxycarbonylbenzenecarboximidate
PubChem CID145355891
Molecular FormulaC18H20N2O3
Molecular Weight312.37 g/mol
Exact Mass312.15
IUPAC Name1-[2-(aminomethyl)phenyl]ethyl N-methoxycarbonylbenzenecarboximidate
SMILESCOC(=O)N=C(OC(C)c1ccccc1CN)c1ccccc1
InChIInChI=1S/C18H20N2O3/c1-13(16-11-7-6-10-15(16)12-19)23-17(20-18(21)22-2)14-8-4-3-5-9-14/h3-11,13H,12,19H2,1-2H3
InChIKeyKYIYTASTPDLRCU-UHFFFAOYSA-N
XLogP3.44
TPSA73.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl (NZ)-N-[amino-[4-(aminomethyl)phenyl]methylidene]carbamate
CID 11121820
benzyl (NE)-N-[amino-[4-(aminomethyl)phenyl]methylidene]carbamate;hydrochloride
CID 22556016
benzyl (NZ)-N-[amino-[4-(aminomethyl)phenyl]methylidene]carbamate;hydrochloride
CID 45141146
[(4-Aminomethyl-phenyl)-imino-methyl]-carbamic acid benzyl ester hydrochloride
CID 69291995
benzyl N-[amino-[4-(aminomethyl)phenyl]methylidene]carbamate;hydron;chloride
CID 69588479
Ethyl N-(phenylmethyl)benzenecarboximidate
CID 13001129
3-propan-2-yloxy-1H-isoindole
CID 14363759
2-(2-Methylphenyl)-5-phenyl-4,5-dihydro-1,3-oxazole
CID 15115812
(5S)-2-(2-methylphenyl)-5-(1-phenylethenyl)-4,5-dihydro-1,3-oxazole
CID 134961816
[5-Fluoro-2-(1-phenylethoxymethyl)phenyl]methanamine
CID 55171550
5-Fluoro-2-(1-phenylethoxymethyl)benzenecarboximidamide
CID 63290769
[4-Fluoro-2-(1-phenylethoxymethyl)phenyl]methanamine
CID 64765759

Frequently Asked Questions

What is the IUPAC name of 1-[2-(aminomethyl)phenyl]ethyl N-methoxycarbonylbenzenecarboximidate?
The IUPAC name of 1-[2-(aminomethyl)phenyl]ethyl N-methoxycarbonylbenzenecarboximidate (CID 145355891) is 1-[2-(aminomethyl)phenyl]ethyl N-methoxycarbonylbenzenecarboximidate.
What is the SMILES notation for 1-[2-(aminomethyl)phenyl]ethyl N-methoxycarbonylbenzenecarboximidate?
The canonical SMILES for 1-[2-(aminomethyl)phenyl]ethyl N-methoxycarbonylbenzenecarboximidate is COC(=O)N=C(OC(C)c1ccccc1CN)c1ccccc1.
What is the InChIKey of 1-[2-(aminomethyl)phenyl]ethyl N-methoxycarbonylbenzenecarboximidate?
The InChIKey is KYIYTASTPDLRCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3/c1-13(16-11-7-6-10-15(16)12-19)23-17(20-18(21)22-2)14-8-4-3-5-9-14/h3-11,13H,12,19H2,1-2H3.
What are the key properties of 1-[2-(aminomethyl)phenyl]ethyl N-methoxycarbonylbenzenecarboximidate?
1-[2-(aminomethyl)phenyl]ethyl N-methoxycarbonylbenzenecarboximidate has a molecular weight of 312.37 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(aminomethyl)phenyl]ethyl N-methoxycarbonylbenzenecarboximidate is sourced from PubChem (CID 145355891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).