N'-[2-(benzylamino)phenyl]methanimidamide;ethane;molecular hydrogen

C18H29N3 — CID 142239189

IUPACN'-[2-(benzylamino)phenyl]methanimidamide;ethane;molecular hydrogen
SMILESCC.CC.N/C=N/c1ccccc1NCc1ccccc1.[H][H]
InChIInChI=1S/C14H15N3.2C2H6.H2/c15-11-17-14-9-5-4-8-13(14)16-10-12-6-2-1-3-7-12;2*1-2;/h1-9,11,16H,10H2,(H2,15,17);2*1-2H3;1H
InChIKeyLMPTXKHXGXYJFT-UHFFFAOYSA-N
MW287.45 g/mol
LogP5.22
Rot. Bonds4

About N'-[2-(benzylamino)phenyl]methanimidamide;ethane;molecular hydrogen

N'-[2-(benzylamino)phenyl]methanimidamide;ethane;molecular hydrogen (PubChem CID 142239189) has the molecular formula C18H29N3 and a molecular weight of 287.45 g/mol. Its IUPAC name is N'-[2-(benzylamino)phenyl]methanimidamide;ethane;molecular hydrogen.

Molecular Properties

Compound NameN'-[2-(benzylamino)phenyl]methanimidamide;ethane;molecular hydrogen
PubChem CID142239189
Molecular FormulaC18H29N3
Molecular Weight287.45 g/mol
Exact Mass287.24
IUPAC NameN'-[2-(benzylamino)phenyl]methanimidamide;ethane;molecular hydrogen
SMILESCC.CC.N/C=N/c1ccccc1NCc1ccccc1.[H][H]
InChIInChI=1S/C14H15N3.2C2H6.H2/c15-11-17-14-9-5-4-8-13(14)16-10-12-6-2-1-3-7-12;2*1-2;/h1-9,11,16H,10H2,(H2,15,17);2*1-2H3;1H
InChIKeyLMPTXKHXGXYJFT-UHFFFAOYSA-N
XLogP5.22
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500287.45
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

1-N-benzyl-2-N-[2-(benzylamino)phenyl]benzene-1,2-diamine
CID 59193671
2-(benzylamino)cyclohepta-2,4,6-triene-1-thione
CID 767429
1-N,4-N-dibenzylnaphthalene-1,4-diamine
CID 139621317
N-benzyl-2-(chloromethyl)aniline
CID 15078992
N-methyl-2-(3-phenylpropylideneamino)aniline
CID 91498875
2-(benzylamino)benzenecarboximidamide
CID 82253277
N-benzyl-2-(methoxymethyl)aniline
CID 43677932
N-benzyl-2-bromo-3-chloroaniline
CID 103477865
N-benzyl-2,3-difluoroaniline
CID 21321341
N-benzyl-2,3-dimethylaniline;formic acid
CID 175448541
1-N-benzyl-2-N-ethyl-3-methylbenzene-1,2-diamine
CID 174482697
N-benzyl-2-chloro-5-methylaniline
CID 83290853

Frequently Asked Questions

What is the IUPAC name of N'-[2-(benzylamino)phenyl]methanimidamide;ethane;molecular hydrogen?
The IUPAC name of N'-[2-(benzylamino)phenyl]methanimidamide;ethane;molecular hydrogen (CID 142239189) is N'-[2-(benzylamino)phenyl]methanimidamide;ethane;molecular hydrogen.
What is the SMILES notation for N'-[2-(benzylamino)phenyl]methanimidamide;ethane;molecular hydrogen?
The canonical SMILES for N'-[2-(benzylamino)phenyl]methanimidamide;ethane;molecular hydrogen is CC.CC.N/C=N/c1ccccc1NCc1ccccc1.[H][H].
What is the InChIKey of N'-[2-(benzylamino)phenyl]methanimidamide;ethane;molecular hydrogen?
The InChIKey is LMPTXKHXGXYJFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3.2C2H6.H2/c15-11-17-14-9-5-4-8-13(14)16-10-12-6-2-1-3-7-12;2*1-2;/h1-9,11,16H,10H2,(H2,15,17);2*1-2H3;1H.
What are the key properties of N'-[2-(benzylamino)phenyl]methanimidamide;ethane;molecular hydrogen?
N'-[2-(benzylamino)phenyl]methanimidamide;ethane;molecular hydrogen has a molecular weight of 287.45 g/mol, XLogP of 5.22, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(benzylamino)phenyl]methanimidamide;ethane;molecular hydrogen is sourced from PubChem (CID 142239189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).