N-benzyl-1-isocyanoethanamine

C10H12N2 — CID 21050847

IUPACN-benzyl-1-isocyanoethanamine
SMILES[C-]#[N+]C(C)NCc1ccccc1
InChIInChI=1S/C10H12N2/c1-9(11-2)12-8-10-6-4-3-5-7-10/h3-7,9,12H,8H2,1H3
InChIKeySJTIQUCFHGJSFC-UHFFFAOYSA-N
MW160.22 g/mol
LogP2.04
Rot. Bonds3

About N-benzyl-1-isocyanoethanamine

N-benzyl-1-isocyanoethanamine (PubChem CID 21050847) has the molecular formula C10H12N2 and a molecular weight of 160.22 g/mol. Its IUPAC name is N-benzyl-1-isocyanoethanamine.

Molecular Properties

Compound NameN-benzyl-1-isocyanoethanamine
PubChem CID21050847
Molecular FormulaC10H12N2
Molecular Weight160.22 g/mol
Exact Mass160.10
IUPAC NameN-benzyl-1-isocyanoethanamine
SMILES[C-]#[N+]C(C)NCc1ccccc1
InChIInChI=1S/C10H12N2/c1-9(11-2)12-8-10-6-4-3-5-7-10/h3-7,9,12H,8H2,1H3
InChIKeySJTIQUCFHGJSFC-UHFFFAOYSA-N
XLogP2.04
TPSA16.39 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.22
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

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(2R,3R)-N-benzyl-3-methylpentan-2-amine
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N-benzyl-5-methylhexan-2-amine
CID 43177530
(2S,3S)-N-benzyl-3-methylpentan-2-amine
CID 28611874
(2R)-2-(benzylamino)propanenitrile
CID 28702462
(2R,3R)-N-benzyl-3-phenylbutan-2-amine
CID 101198951
(2S,3R)-N-benzyl-3-methylpentan-2-amine
CID 28611871
(2S)-N-benzyl-4-chlorobutan-2-amine
CID 10776031
N-benzyl-4-chlorobutan-2-amine
CID 85264317
N-benzylpent-3-en-2-amine
CID 71339896

Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-isocyanoethanamine?
The IUPAC name of N-benzyl-1-isocyanoethanamine (CID 21050847) is N-benzyl-1-isocyanoethanamine.
What is the SMILES notation for N-benzyl-1-isocyanoethanamine?
The canonical SMILES for N-benzyl-1-isocyanoethanamine is [C-]#[N+]C(C)NCc1ccccc1.
What is the InChIKey of N-benzyl-1-isocyanoethanamine?
The InChIKey is SJTIQUCFHGJSFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2/c1-9(11-2)12-8-10-6-4-3-5-7-10/h3-7,9,12H,8H2,1H3.
What are the key properties of N-benzyl-1-isocyanoethanamine?
N-benzyl-1-isocyanoethanamine has a molecular weight of 160.22 g/mol, XLogP of 2.04, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-isocyanoethanamine is sourced from PubChem (CID 21050847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).