N-(1-tert-butyl-4-phenylcyclohexa-2,5-dien-1-yl)-2-methylaniline

C23H27N — CID 146303544

IUPACN-(1-tert-butyl-4-phenylcyclohexa-2,5-dien-1-yl)-2-methylaniline
SMILESCc1ccccc1NC1(C(C)(C)C)C=CC(c2ccccc2)C=C1
InChIInChI=1S/C23H27N/c1-18-10-8-9-13-21(18)24-23(22(2,3)4)16-14-20(15-17-23)19-11-6-5-7-12-19/h5-17,20,24H,1-4H3
InChIKeyNOWRFIDJHOOWNX-UHFFFAOYSA-N
MW317.48 g/mol
LogP6.10
Rot. Bonds3

About N-(1-tert-butyl-4-phenylcyclohexa-2,5-dien-1-yl)-2-methylaniline

N-(1-tert-butyl-4-phenylcyclohexa-2,5-dien-1-yl)-2-methylaniline (PubChem CID 146303544) has the molecular formula C23H27N and a molecular weight of 317.48 g/mol. Its IUPAC name is N-(1-tert-butyl-4-phenylcyclohexa-2,5-dien-1-yl)-2-methylaniline.

Molecular Properties

Compound NameN-(1-tert-butyl-4-phenylcyclohexa-2,5-dien-1-yl)-2-methylaniline
PubChem CID146303544
Molecular FormulaC23H27N
Molecular Weight317.48 g/mol
Exact Mass317.21
IUPAC NameN-(1-tert-butyl-4-phenylcyclohexa-2,5-dien-1-yl)-2-methylaniline
SMILESCc1ccccc1NC1(C(C)(C)C)C=CC(c2ccccc2)C=C1
InChIInChI=1S/C23H27N/c1-18-10-8-9-13-21(18)24-23(22(2,3)4)16-14-20(15-17-23)19-11-6-5-7-12-19/h5-17,20,24H,1-4H3
InChIKeyNOWRFIDJHOOWNX-UHFFFAOYSA-N
XLogP6.10
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.48
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3,3-diiodo-6-phenylcyclohexa-1,4-diene
CID 18000337
(4-phenylcyclohexa-2,5-dien-1-yl)benzene
CID 5248482
4-methyl-1-(2-methylanilino)cyclohexane-1-carboxylic acid
CID 60992313
3-chloro-3-ethenyl-6-phenylcyclohexa-1,4-diene
CID 70019040
N-(2-methylphenyl)adamantan-1-amine
CID 68755177
cyclopenta-2,4-dien-1-ylbenzene
CID 10917557
3-ethyl-3-methoxy-6-phenylcyclohexa-1,4-diene
CID 173009151
3-(difluoromethyl)-3-ethyl-6-phenylcyclohexa-1,4-diene
CID 23205704
N,2-dimethylaniline
CID 163768915
N-[1-(aminomethyl)-4-methylcyclohexyl]-2-methylaniline
CID 65379472
(1S,2S)-N,N'-bis(2-methylphenyl)-1,2-diphenylethane-1,2-diamine
CID 134874635
2-(2-methylanilino)-2-phenylindene-1,3-dione
CID 827717

Frequently Asked Questions

What is the IUPAC name of N-(1-tert-butyl-4-phenylcyclohexa-2,5-dien-1-yl)-2-methylaniline?
The IUPAC name of N-(1-tert-butyl-4-phenylcyclohexa-2,5-dien-1-yl)-2-methylaniline (CID 146303544) is N-(1-tert-butyl-4-phenylcyclohexa-2,5-dien-1-yl)-2-methylaniline.
What is the SMILES notation for N-(1-tert-butyl-4-phenylcyclohexa-2,5-dien-1-yl)-2-methylaniline?
The canonical SMILES for N-(1-tert-butyl-4-phenylcyclohexa-2,5-dien-1-yl)-2-methylaniline is Cc1ccccc1NC1(C(C)(C)C)C=CC(c2ccccc2)C=C1.
What is the InChIKey of N-(1-tert-butyl-4-phenylcyclohexa-2,5-dien-1-yl)-2-methylaniline?
The InChIKey is NOWRFIDJHOOWNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N/c1-18-10-8-9-13-21(18)24-23(22(2,3)4)16-14-20(15-17-23)19-11-6-5-7-12-19/h5-17,20,24H,1-4H3.
What are the key properties of N-(1-tert-butyl-4-phenylcyclohexa-2,5-dien-1-yl)-2-methylaniline?
N-(1-tert-butyl-4-phenylcyclohexa-2,5-dien-1-yl)-2-methylaniline has a molecular weight of 317.48 g/mol, XLogP of 6.10, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-tert-butyl-4-phenylcyclohexa-2,5-dien-1-yl)-2-methylaniline is sourced from PubChem (CID 146303544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).