2-ethyl-4-[(4-imino-3-methylidenecyclohexa-1,5-dien-1-yl)methyl]aniline

C16H18N2 — CID 123487692

IUPAC2-ethyl-4-[(4-imino-3-methylidenecyclohexa-1,5-dien-1-yl)methyl]aniline
SMILES[H]/N=C1\C=CC(Cc2ccc(N)c(CC)c2)=CC1=C
InChIInChI=1S/C16H18N2/c1-3-14-10-13(5-7-16(14)18)9-12-4-6-15(17)11(2)8-12/h4-8,10,17H,2-3,9,18H2,1H3/b17-15+
InChIKeyFXRBCMNICCIINH-BMRADRMJSA-N
MW238.33 g/mol
LogP3.45
Rot. Bonds3

About 2-ethyl-4-[(4-imino-3-methylidenecyclohexa-1,5-dien-1-yl)methyl]aniline

2-ethyl-4-[(4-imino-3-methylidenecyclohexa-1,5-dien-1-yl)methyl]aniline (PubChem CID 123487692) has the molecular formula C16H18N2 and a molecular weight of 238.33 g/mol. Its IUPAC name is 2-ethyl-4-[(4-imino-3-methylidenecyclohexa-1,5-dien-1-yl)methyl]aniline.

Molecular Properties

Compound Name2-ethyl-4-[(4-imino-3-methylidenecyclohexa-1,5-dien-1-yl)methyl]aniline
PubChem CID123487692
Molecular FormulaC16H18N2
Molecular Weight238.33 g/mol
Exact Mass238.15
IUPAC Name2-ethyl-4-[(4-imino-3-methylidenecyclohexa-1,5-dien-1-yl)methyl]aniline
SMILES[H]/N=C1\C=CC(Cc2ccc(N)c(CC)c2)=CC1=C
InChIInChI=1S/C16H18N2/c1-3-14-10-13(5-7-16(14)18)9-12-4-6-15(17)11(2)8-12/h4-8,10,17H,2-3,9,18H2,1H3/b17-15+
InChIKeyFXRBCMNICCIINH-BMRADRMJSA-N
XLogP3.45
TPSA49.87 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-[(4-amino-3-ethylphenyl)methyl]-2-methylaniline
CID 22061774
bis(4-(4-amino-3-ethylphenyl)-2-ethylaniline);hydrate
CID 174861024
2-[(2-amino-5-propylphenyl)methyl]-4-propylaniline
CID 139888848
4-(4-amino-3-ethylphenyl)butan-2-one;ethane
CID 143247195
4-(1,3-benzothiazol-2-ylmethyl)-2-ethylaniline
CID 81287573
4-[[4-[(4-amino-3-ethylphenyl)methyl]-2-ethylphenyl]iminomethyl]phenol
CID 135997102
4-[1-[4-[(4-amino-3-ethylphenyl)methyl]-2-ethylanilino]ethyl]phenol
CID 59364765
4-[[4-amino-3-(2-bromoethyl)phenyl]methyl]-2-(2-bromoethyl)aniline
CID 71434731
2,4-bis(prop-2-enyl)aniline
CID 67154427
2-[1-[4-[(4-amino-3-ethylphenyl)methyl]-2-ethylanilino]ethyl]phenol
CID 59364759
4-[[4-[12-[4-[(4-amino-3-pentylphenyl)methyl]phenyl]dodecyl]phenyl]methyl]-2-pentylaniline
CID 22919570
4-[[4-[12-[4-[(4-amino-3-butylphenyl)methyl]phenyl]dodecyl]phenyl]methyl]-2-butylaniline
CID 22919045

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-[(4-imino-3-methylidenecyclohexa-1,5-dien-1-yl)methyl]aniline?
The IUPAC name of 2-ethyl-4-[(4-imino-3-methylidenecyclohexa-1,5-dien-1-yl)methyl]aniline (CID 123487692) is 2-ethyl-4-[(4-imino-3-methylidenecyclohexa-1,5-dien-1-yl)methyl]aniline.
What is the SMILES notation for 2-ethyl-4-[(4-imino-3-methylidenecyclohexa-1,5-dien-1-yl)methyl]aniline?
The canonical SMILES for 2-ethyl-4-[(4-imino-3-methylidenecyclohexa-1,5-dien-1-yl)methyl]aniline is [H]/N=C1\C=CC(Cc2ccc(N)c(CC)c2)=CC1=C.
What is the InChIKey of 2-ethyl-4-[(4-imino-3-methylidenecyclohexa-1,5-dien-1-yl)methyl]aniline?
The InChIKey is FXRBCMNICCIINH-BMRADRMJSA-N. The full InChI is InChI=1S/C16H18N2/c1-3-14-10-13(5-7-16(14)18)9-12-4-6-15(17)11(2)8-12/h4-8,10,17H,2-3,9,18H2,1H3/b17-15+.
What are the key properties of 2-ethyl-4-[(4-imino-3-methylidenecyclohexa-1,5-dien-1-yl)methyl]aniline?
2-ethyl-4-[(4-imino-3-methylidenecyclohexa-1,5-dien-1-yl)methyl]aniline has a molecular weight of 238.33 g/mol, XLogP of 3.45, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-[(4-imino-3-methylidenecyclohexa-1,5-dien-1-yl)methyl]aniline is sourced from PubChem (CID 123487692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).