N,N-dimethyl-3-phenyl-4-(2,3,4-trimethylcyclopenta-1,3-dien-1-yl)aniline

C22H25N — CID 141067030

IUPACN,N-dimethyl-3-phenyl-4-(2,3,4-trimethylcyclopenta-1,3-dien-1-yl)aniline
SMILESCC1=C(C)C(C)=C(c2ccc(N(C)C)cc2-c2ccccc2)C1
InChIInChI=1S/C22H25N/c1-15-13-21(17(3)16(15)2)20-12-11-19(23(4)5)14-22(20)18-9-7-6-8-10-18/h6-12,14H,13H2,1-5H3
InChIKeyRQJBIUHKNNMPRE-UHFFFAOYSA-N
MW303.45 g/mol
LogP5.93
Rot. Bonds3

About N,N-dimethyl-3-phenyl-4-(2,3,4-trimethylcyclopenta-1,3-dien-1-yl)aniline

N,N-dimethyl-3-phenyl-4-(2,3,4-trimethylcyclopenta-1,3-dien-1-yl)aniline (PubChem CID 141067030) has the molecular formula C22H25N and a molecular weight of 303.45 g/mol. Its IUPAC name is N,N-dimethyl-3-phenyl-4-(2,3,4-trimethylcyclopenta-1,3-dien-1-yl)aniline.

Molecular Properties

Compound NameN,N-dimethyl-3-phenyl-4-(2,3,4-trimethylcyclopenta-1,3-dien-1-yl)aniline
PubChem CID141067030
Molecular FormulaC22H25N
Molecular Weight303.45 g/mol
Exact Mass303.20
IUPAC NameN,N-dimethyl-3-phenyl-4-(2,3,4-trimethylcyclopenta-1,3-dien-1-yl)aniline
SMILESCC1=C(C)C(C)=C(c2ccc(N(C)C)cc2-c2ccccc2)C1
InChIInChI=1S/C22H25N/c1-15-13-21(17(3)16(15)2)20-12-11-19(23(4)5)14-22(20)18-9-7-6-8-10-18/h6-12,14H,13H2,1-5H3
InChIKeyRQJBIUHKNNMPRE-UHFFFAOYSA-N
XLogP5.93
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500303.45
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

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Related Compounds

4-N,4-N-dimethyl-2-phenylbenzene-1,4-diamine
CID 18371357
N,N-dimethyl-4-phenyl-3-pyridin-2-ylaniline
CID 139252241
N-methyl-3,4-diphenyl-N-(2-phenylphenyl)aniline
CID 163746160
6-N-ethyl-2-N,2-N-dimethyl-6-N-phenyl-9H-fluorene-2,6-diamine
CID 175462005
[2-(2,3,4-trimethylcyclopenta-1,3-dien-1-yl)naphthalen-1-yl]methanol
CID 23016319
N,N,3-triphenyl-4-[4-(N-phenylanilino)phenyl]aniline
CID 18780381
4-phenyl-N,N,3-tris(4-phenylphenyl)aniline
CID 121477646
2,3-dimethyl-6-phenyl-1H-indene
CID 173147949
[5-methoxy-2-(2,3,4-trimethylcyclopenta-1,3-dien-1-yl)phenyl]-diphenylphosphane
CID 139996353
N-(3-methylphenyl)-4-[4-(N-(3-methylphenyl)-4-phenylanilino)-2-phenylphenyl]-3-phenyl-N-(4-phenylphenyl)aniline
CID 20758364
1-N,1-N,3-N,3-N-tetramethyl-5-phenylbenzene-1,3-diamine
CID 102138083
1-N-methyl-1-N-[4-[4-[N-methyl-4-(3-methyl-N-(3-methylphenyl)anilino)anilino]-2-phenylphenyl]phenyl]-4-N,4-N-bis(3-methylphenyl)benzene-1,4-diamine
CID 162023240

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-3-phenyl-4-(2,3,4-trimethylcyclopenta-1,3-dien-1-yl)aniline?
The IUPAC name of N,N-dimethyl-3-phenyl-4-(2,3,4-trimethylcyclopenta-1,3-dien-1-yl)aniline (CID 141067030) is N,N-dimethyl-3-phenyl-4-(2,3,4-trimethylcyclopenta-1,3-dien-1-yl)aniline.
What is the SMILES notation for N,N-dimethyl-3-phenyl-4-(2,3,4-trimethylcyclopenta-1,3-dien-1-yl)aniline?
The canonical SMILES for N,N-dimethyl-3-phenyl-4-(2,3,4-trimethylcyclopenta-1,3-dien-1-yl)aniline is CC1=C(C)C(C)=C(c2ccc(N(C)C)cc2-c2ccccc2)C1.
What is the InChIKey of N,N-dimethyl-3-phenyl-4-(2,3,4-trimethylcyclopenta-1,3-dien-1-yl)aniline?
The InChIKey is RQJBIUHKNNMPRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N/c1-15-13-21(17(3)16(15)2)20-12-11-19(23(4)5)14-22(20)18-9-7-6-8-10-18/h6-12,14H,13H2,1-5H3.
What are the key properties of N,N-dimethyl-3-phenyl-4-(2,3,4-trimethylcyclopenta-1,3-dien-1-yl)aniline?
N,N-dimethyl-3-phenyl-4-(2,3,4-trimethylcyclopenta-1,3-dien-1-yl)aniline has a molecular weight of 303.45 g/mol, XLogP of 5.93, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3-phenyl-4-(2,3,4-trimethylcyclopenta-1,3-dien-1-yl)aniline is sourced from PubChem (CID 141067030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).