N'-[(E)-2-(3-aminophenyl)ethenyl]-N'-[(1S)-1-methylcyclohexa-2,4-dien-1-yl]-1-phenylmethanediamine

C22H25N3 — CID 118675124

IUPACN'-[(E)-2-(3-aminophenyl)ethenyl]-N'-[(1S)-1-methylcyclohexa-2,4-dien-1-yl]-1-phenylmethanediamine
SMILESC[C@@]1(N(/C=C/c2cccc(N)c2)C(N)c2ccccc2)C=CC=CC1
InChIInChI=1S/C22H25N3/c1-22(14-6-3-7-15-22)25(21(24)19-10-4-2-5-11-19)16-13-18-9-8-12-20(23)17-18/h2-14,16-17,21H,15,23-24H2,1H3/b16-13+/t21?,22-/m1/s1
InChIKeyCXEUZCZSEVMRPU-IQPMTUHWSA-N
MW331.46 g/mol
LogP4.47
Rot. Bonds5

About N'-[(E)-2-(3-aminophenyl)ethenyl]-N'-[(1S)-1-methylcyclohexa-2,4-dien-1-yl]-1-phenylmethanediamine

N'-[(E)-2-(3-aminophenyl)ethenyl]-N'-[(1S)-1-methylcyclohexa-2,4-dien-1-yl]-1-phenylmethanediamine (PubChem CID 118675124) has the molecular formula C22H25N3 and a molecular weight of 331.46 g/mol. Its IUPAC name is N'-[(E)-2-(3-aminophenyl)ethenyl]-N'-[(1S)-1-methylcyclohexa-2,4-dien-1-yl]-1-phenylmethanediamine.

Molecular Properties

Compound NameN'-[(E)-2-(3-aminophenyl)ethenyl]-N'-[(1S)-1-methylcyclohexa-2,4-dien-1-yl]-1-phenylmethanediamine
PubChem CID118675124
Molecular FormulaC22H25N3
Molecular Weight331.46 g/mol
Exact Mass331.20
IUPAC NameN'-[(E)-2-(3-aminophenyl)ethenyl]-N'-[(1S)-1-methylcyclohexa-2,4-dien-1-yl]-1-phenylmethanediamine
SMILESC[C@@]1(N(/C=C/c2cccc(N)c2)C(N)c2ccccc2)C=CC=CC1
InChIInChI=1S/C22H25N3/c1-22(14-6-3-7-15-22)25(21(24)19-10-4-2-5-11-19)16-13-18-9-8-12-20(23)17-18/h2-14,16-17,21H,15,23-24H2,1H3/b16-13+/t21?,22-/m1/s1
InChIKeyCXEUZCZSEVMRPU-IQPMTUHWSA-N
XLogP4.47
TPSA55.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[(E)-2-(3-aminophenyl)ethenyl]-N'-[(1S)-1-methylcyclohexa-2,4-dien-1-yl]-1-phenylmethanediamine?
The IUPAC name of N'-[(E)-2-(3-aminophenyl)ethenyl]-N'-[(1S)-1-methylcyclohexa-2,4-dien-1-yl]-1-phenylmethanediamine (CID 118675124) is N'-[(E)-2-(3-aminophenyl)ethenyl]-N'-[(1S)-1-methylcyclohexa-2,4-dien-1-yl]-1-phenylmethanediamine.
What is the SMILES notation for N'-[(E)-2-(3-aminophenyl)ethenyl]-N'-[(1S)-1-methylcyclohexa-2,4-dien-1-yl]-1-phenylmethanediamine?
The canonical SMILES for N'-[(E)-2-(3-aminophenyl)ethenyl]-N'-[(1S)-1-methylcyclohexa-2,4-dien-1-yl]-1-phenylmethanediamine is C[C@@]1(N(/C=C/c2cccc(N)c2)C(N)c2ccccc2)C=CC=CC1.
What is the InChIKey of N'-[(E)-2-(3-aminophenyl)ethenyl]-N'-[(1S)-1-methylcyclohexa-2,4-dien-1-yl]-1-phenylmethanediamine?
The InChIKey is CXEUZCZSEVMRPU-IQPMTUHWSA-N. The full InChI is InChI=1S/C22H25N3/c1-22(14-6-3-7-15-22)25(21(24)19-10-4-2-5-11-19)16-13-18-9-8-12-20(23)17-18/h2-14,16-17,21H,15,23-24H2,1H3/b16-13+/t21?,22-/m1/s1.
What are the key properties of N'-[(E)-2-(3-aminophenyl)ethenyl]-N'-[(1S)-1-methylcyclohexa-2,4-dien-1-yl]-1-phenylmethanediamine?
N'-[(E)-2-(3-aminophenyl)ethenyl]-N'-[(1S)-1-methylcyclohexa-2,4-dien-1-yl]-1-phenylmethanediamine has a molecular weight of 331.46 g/mol, XLogP of 4.47, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(E)-2-(3-aminophenyl)ethenyl]-N'-[(1S)-1-methylcyclohexa-2,4-dien-1-yl]-1-phenylmethanediamine is sourced from PubChem (CID 118675124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).