N-benzyl-3-isocyanoaniline

C14H12N2 — CID 58875358

IUPACN-benzyl-3-isocyanoaniline
SMILES[C-]#[N+]c1cccc(NCc2ccccc2)c1
InChIInChI=1S/C14H12N2/c1-15-13-8-5-9-14(10-13)16-11-12-6-3-2-4-7-12/h2-10,16H,11H2
InChIKeyHNTSWJBHNWVCIP-UHFFFAOYSA-N
MW208.26 g/mol
LogP3.85
Rot. Bonds3

About N-benzyl-3-isocyanoaniline

N-benzyl-3-isocyanoaniline (PubChem CID 58875358) has the molecular formula C14H12N2 and a molecular weight of 208.26 g/mol. Its IUPAC name is N-benzyl-3-isocyanoaniline.

Molecular Properties

Compound NameN-benzyl-3-isocyanoaniline
PubChem CID58875358
Molecular FormulaC14H12N2
Molecular Weight208.26 g/mol
Exact Mass208.10
IUPAC NameN-benzyl-3-isocyanoaniline
SMILES[C-]#[N+]c1cccc(NCc2ccccc2)c1
InChIInChI=1S/C14H12N2/c1-15-13-8-5-9-14(10-13)16-11-12-6-3-2-4-7-12/h2-10,16H,11H2
InChIKeyHNTSWJBHNWVCIP-UHFFFAOYSA-N
XLogP3.85
TPSA16.39 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 53.85
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

3-(benzylamino)benzenethiol
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CID 163931246
CID 163931246
N-benzyl-3-(methoxymethyl)aniline
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N-benzyl-3,4-difluoroaniline
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5-(benzylamino)-2-chlorobenzenethiol
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N-benzyl-3-(benzylideneamino)aniline
CID 102345813
3-(benzylamino)-N-methylbenzenesulfonamide
CID 43688532
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CID 59121183
N-benzyl-3,5-dibromoaniline
CID 10640949
N-[(3-bromophenyl)methyl]aniline;hydrochloride
CID 69090735
3-(2-phenoxyethoxy)-N-[[3-(2-phenoxyethoxy)phenyl]methyl]aniline
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Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-isocyanoaniline?
The IUPAC name of N-benzyl-3-isocyanoaniline (CID 58875358) is N-benzyl-3-isocyanoaniline.
What is the SMILES notation for N-benzyl-3-isocyanoaniline?
The canonical SMILES for N-benzyl-3-isocyanoaniline is [C-]#[N+]c1cccc(NCc2ccccc2)c1.
What is the InChIKey of N-benzyl-3-isocyanoaniline?
The InChIKey is HNTSWJBHNWVCIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2/c1-15-13-8-5-9-14(10-13)16-11-12-6-3-2-4-7-12/h2-10,16H,11H2.
What are the key properties of N-benzyl-3-isocyanoaniline?
N-benzyl-3-isocyanoaniline has a molecular weight of 208.26 g/mol, XLogP of 3.85, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-isocyanoaniline is sourced from PubChem (CID 58875358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).