(E)-2-[(benzylamino)methyl]-3-cyclopenta-2,4-dien-1-ylprop-2-enenitrile

C16H16N2 — CID 101450239

IUPAC(E)-2-[(benzylamino)methyl]-3-cyclopenta-2,4-dien-1-ylprop-2-enenitrile
SMILESN#C/C(=C/C1C=CC=C1)CNCc1ccccc1
InChIInChI=1S/C16H16N2/c17-11-16(10-14-6-4-5-7-14)13-18-12-15-8-2-1-3-9-15/h1-10,14,18H,12-13H2/b16-10-
InChIKeyYTSLFXGMXXGKCQ-YBEGLDIGSA-N
MW236.32 g/mol
LogP2.97
Rot. Bonds5

About (E)-2-[(benzylamino)methyl]-3-cyclopenta-2,4-dien-1-ylprop-2-enenitrile

(E)-2-[(benzylamino)methyl]-3-cyclopenta-2,4-dien-1-ylprop-2-enenitrile (PubChem CID 101450239) has the molecular formula C16H16N2 and a molecular weight of 236.32 g/mol. Its IUPAC name is (E)-2-[(benzylamino)methyl]-3-cyclopenta-2,4-dien-1-ylprop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-[(benzylamino)methyl]-3-cyclopenta-2,4-dien-1-ylprop-2-enenitrile
PubChem CID101450239
Molecular FormulaC16H16N2
Molecular Weight236.32 g/mol
Exact Mass236.13
IUPAC Name(E)-2-[(benzylamino)methyl]-3-cyclopenta-2,4-dien-1-ylprop-2-enenitrile
SMILESN#C/C(=C/C1C=CC=C1)CNCc1ccccc1
InChIInChI=1S/C16H16N2/c17-11-16(10-14-6-4-5-7-14)13-18-12-15-8-2-1-3-9-15/h1-10,14,18H,12-13H2/b16-10-
InChIKeyYTSLFXGMXXGKCQ-YBEGLDIGSA-N
XLogP2.97
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.32
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2-[(benzylamino)methyl]-3-(4-chlorophenyl)prop-2-enenitrile
CID 132557430
N-benzyl-1-phenylmethanamine;hydrate
CID 173452781
N-benzyl-2-(trifluoromethyl)prop-2-en-1-amine
CID 162538544
2-[[2-(benzylamino)-2-oxoethyl]amino]-N-(2-cyanoethyl)acetamide
CID 60972076
N-benzyl-1-phenylmethanamine;λ2-stannane;hydrochloride
CID 174862297
N-benzylethanamine;tris(yttrium)
CID 158198357
N-benzylformamide
CID 139060556
N-[(benzylamino)methyl]formamide
CID 12511023
1-(benzylamino)-3-chloropropan-2-one
CID 91104942
2-(benzylamino)acetohydrazide
CID 15118563
2-(benzylamino)-5-phenylpenta-2,4-dienenitrile
CID 173209079
5-[(benzylamino)methyl]furan-2-carbonitrile
CID 115651342

Frequently Asked Questions

What is the IUPAC name of (E)-2-[(benzylamino)methyl]-3-cyclopenta-2,4-dien-1-ylprop-2-enenitrile?
The IUPAC name of (E)-2-[(benzylamino)methyl]-3-cyclopenta-2,4-dien-1-ylprop-2-enenitrile (CID 101450239) is (E)-2-[(benzylamino)methyl]-3-cyclopenta-2,4-dien-1-ylprop-2-enenitrile.
What is the SMILES notation for (E)-2-[(benzylamino)methyl]-3-cyclopenta-2,4-dien-1-ylprop-2-enenitrile?
The canonical SMILES for (E)-2-[(benzylamino)methyl]-3-cyclopenta-2,4-dien-1-ylprop-2-enenitrile is N#C/C(=C/C1C=CC=C1)CNCc1ccccc1.
What is the InChIKey of (E)-2-[(benzylamino)methyl]-3-cyclopenta-2,4-dien-1-ylprop-2-enenitrile?
The InChIKey is YTSLFXGMXXGKCQ-YBEGLDIGSA-N. The full InChI is InChI=1S/C16H16N2/c17-11-16(10-14-6-4-5-7-14)13-18-12-15-8-2-1-3-9-15/h1-10,14,18H,12-13H2/b16-10-.
What are the key properties of (E)-2-[(benzylamino)methyl]-3-cyclopenta-2,4-dien-1-ylprop-2-enenitrile?
(E)-2-[(benzylamino)methyl]-3-cyclopenta-2,4-dien-1-ylprop-2-enenitrile has a molecular weight of 236.32 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[(benzylamino)methyl]-3-cyclopenta-2,4-dien-1-ylprop-2-enenitrile is sourced from PubChem (CID 101450239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).