N-[(1S)-4-bromocyclohexa-2,4-dien-1-yl]-N-phenylaniline

C18H16BrN — CID 144816017

IUPACN-[(1S)-4-bromocyclohexa-2,4-dien-1-yl]-N-phenylaniline
SMILESBrC1=CC[C@H](N(c2ccccc2)c2ccccc2)C=C1
InChIInChI=1S/C18H16BrN/c19-15-11-13-18(14-12-15)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-13,18H,14H2/t18-/m1/s1
InChIKeyIMASEVQEMBTYHU-GOSISDBHSA-N
MW326.24 g/mol
LogP5.43
Rot. Bonds3

About N-[(1S)-4-bromocyclohexa-2,4-dien-1-yl]-N-phenylaniline

N-[(1S)-4-bromocyclohexa-2,4-dien-1-yl]-N-phenylaniline (PubChem CID 144816017) has the molecular formula C18H16BrN and a molecular weight of 326.24 g/mol. Its IUPAC name is N-[(1S)-4-bromocyclohexa-2,4-dien-1-yl]-N-phenylaniline.

Molecular Properties

Compound NameN-[(1S)-4-bromocyclohexa-2,4-dien-1-yl]-N-phenylaniline
PubChem CID144816017
Molecular FormulaC18H16BrN
Molecular Weight326.24 g/mol
Exact Mass325.05
IUPAC NameN-[(1S)-4-bromocyclohexa-2,4-dien-1-yl]-N-phenylaniline
SMILESBrC1=CC[C@H](N(c2ccccc2)c2ccccc2)C=C1
InChIInChI=1S/C18H16BrN/c19-15-11-13-18(14-12-15)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-13,18H,14H2/t18-/m1/s1
InChIKeyIMASEVQEMBTYHU-GOSISDBHSA-N
XLogP5.43
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.24
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

4-bromo-N-(4-bromocyclohexa-2,4-dien-1-yl)-N-(4-bromophenyl)aniline
CID 144909882
1-N-(4-methylcyclohexa-2,4-dien-1-yl)-1-N-(4-methylphenyl)-4-N,4-N-diphenylbenzene-1,4-diamine
CID 143286493
4-N-[4-[4-[4-(N-(4-aminocyclohexa-2,4-dien-1-yl)anilino)phenyl]phenyl]phenyl]-4-N-phenylbenzene-1,4-diamine
CID 143113021
1-N-cyclohexa-2,4-dien-1-yl-4-N,4-N-diphenyl-1-N-[4-[4-(N-[4-(N-phenylanilino)cyclohexa-2,4-dien-1-yl]anilino)phenyl]phenyl]benzene-1,4-diamine
CID 143746563
[4-(N-dibenzothiophen-2-ylanilino)cyclohexa-1,5-dien-1-yl]boronic acid
CID 144888469
3-methyl-N-[4-[4-(N-(3-methylphenyl)anilino)cyclohexa-2,4-dien-1-yl]cyclohexa-2,4-dien-1-yl]-N-phenylaniline
CID 166906979
9,9-dimethyl-2-N,2-N-diphenyl-7-N-(4-phenylcyclohexa-2,4-dien-1-yl)-7-N-(4-phenylphenyl)fluorene-2,7-diamine
CID 167250657
6-N-(4-methylcyclohexa-2,4-dien-1-yl)-6-N,12-N-bis(4-methylphenyl)-12-N-phenylchrysene-6,12-diamine
CID 143676906
3-[2-[4-(N-phenylanilino)cyclohexa-1,5-dien-1-yl]phenyl]-4-[2-[4-(N-phenylanilino)phenyl]phenyl]benzonitrile
CID 122431693
5-phenyl-N-(4-phenylcyclohexa-2,4-dien-1-yl)-N-(4-phenylphenyl)-2-[4-phenyl-2-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]aniline
CID 139322280
N-[4-(4-carbazol-9-ylphenyl)phenyl]-4-phenyl-N-(4-phenylcyclohexa-2,4-dien-1-yl)aniline
CID 138569576
N-(4-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)-N-phenyl-8,19-dioxahexacyclo[10.10.2.02,7.09,23.013,18.020,24]tetracosa-1(23),2(7),3,5,9,11,13,15,17,20(24),21-undecaen-5-amine
CID 118027605

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-4-bromocyclohexa-2,4-dien-1-yl]-N-phenylaniline?
The IUPAC name of N-[(1S)-4-bromocyclohexa-2,4-dien-1-yl]-N-phenylaniline (CID 144816017) is N-[(1S)-4-bromocyclohexa-2,4-dien-1-yl]-N-phenylaniline.
What is the SMILES notation for N-[(1S)-4-bromocyclohexa-2,4-dien-1-yl]-N-phenylaniline?
The canonical SMILES for N-[(1S)-4-bromocyclohexa-2,4-dien-1-yl]-N-phenylaniline is BrC1=CC[C@H](N(c2ccccc2)c2ccccc2)C=C1.
What is the InChIKey of N-[(1S)-4-bromocyclohexa-2,4-dien-1-yl]-N-phenylaniline?
The InChIKey is IMASEVQEMBTYHU-GOSISDBHSA-N. The full InChI is InChI=1S/C18H16BrN/c19-15-11-13-18(14-12-15)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-13,18H,14H2/t18-/m1/s1.
What are the key properties of N-[(1S)-4-bromocyclohexa-2,4-dien-1-yl]-N-phenylaniline?
N-[(1S)-4-bromocyclohexa-2,4-dien-1-yl]-N-phenylaniline has a molecular weight of 326.24 g/mol, XLogP of 5.43, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-4-bromocyclohexa-2,4-dien-1-yl]-N-phenylaniline is sourced from PubChem (CID 144816017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).