4-[[4-[bis(prop-2-enyl)amino]-2-bromophenyl]-(2-methylphenyl)methyl]-3-bromo-N,N-bis(prop-2-enyl)aniline

C32H34Br2N2 — CID 166131871

IUPAC4-[[4-[bis(prop-2-enyl)amino]-2-bromophenyl]-(2-methylphenyl)methyl]-3-bromo-N,N-bis(prop-2-enyl)aniline
SMILESC=CCN(CC=C)c1ccc(C(c2ccccc2C)c2ccc(N(CC=C)CC=C)cc2Br)c(Br)c1
InChIInChI=1S/C32H34Br2N2/c1-6-18-35(19-7-2)25-14-16-28(30(33)22-25)32(27-13-11-10-12-24(27)5)29-17-15-26(23-31(29)34)36(20-8-3)21-9-4/h6-17,22-23,32H,1-4,18-21H2,5H3
InChIKeyGTUFZVBEYHZSRG-UHFFFAOYSA-N
MW606.45 g/mol
LogP9.06
Rot. Bonds13

About 4-[[4-[bis(prop-2-enyl)amino]-2-bromophenyl]-(2-methylphenyl)methyl]-3-bromo-N,N-bis(prop-2-enyl)aniline

4-[[4-[bis(prop-2-enyl)amino]-2-bromophenyl]-(2-methylphenyl)methyl]-3-bromo-N,N-bis(prop-2-enyl)aniline (PubChem CID 166131871) has the molecular formula C32H34Br2N2 and a molecular weight of 606.45 g/mol. Its IUPAC name is 4-[[4-[bis(prop-2-enyl)amino]-2-bromophenyl]-(2-methylphenyl)methyl]-3-bromo-N,N-bis(prop-2-enyl)aniline.

Molecular Properties

Compound Name4-[[4-[bis(prop-2-enyl)amino]-2-bromophenyl]-(2-methylphenyl)methyl]-3-bromo-N,N-bis(prop-2-enyl)aniline
PubChem CID166131871
Molecular FormulaC32H34Br2N2
Molecular Weight606.45 g/mol
Exact Mass604.11
IUPAC Name4-[[4-[bis(prop-2-enyl)amino]-2-bromophenyl]-(2-methylphenyl)methyl]-3-bromo-N,N-bis(prop-2-enyl)aniline
SMILESC=CCN(CC=C)c1ccc(C(c2ccccc2C)c2ccc(N(CC=C)CC=C)cc2Br)c(Br)c1
InChIInChI=1S/C32H34Br2N2/c1-6-18-35(19-7-2)25-14-16-28(30(33)22-25)32(27-13-11-10-12-24(27)5)29-17-15-26(23-31(29)34)36(20-8-3)21-9-4/h6-17,22-23,32H,1-4,18-21H2,5H3
InChIKeyGTUFZVBEYHZSRG-UHFFFAOYSA-N
XLogP9.06
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.45
LogP ≤ 59.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

5-[bis(prop-2-enyl)amino]-2-[1-(ethylamino)ethyl]phenol
CID 79600227
3-bromo-4-[1-(ethylamino)ethyl]-N-methyl-N-prop-2-enylaniline
CID 114069204
4-[bis(prop-2-enyl)amino]-2-methylphenol;4-[bis(prop-2-enyl)amino]phenol
CID 70483673
(1S)-1-[2-bromo-4-[propan-2-yl(prop-2-enyl)amino]phenyl]ethanol
CID 114069819
4-[[4-[bis(prop-2-enyl)amino]phenyl]-phenylmethyl]-N,N-bis(prop-2-enyl)aniline
CID 70463488
4-[4-[bis(prop-2-enyl)amino]-2,6-dimethylphenyl]-3,5-dimethyl-N,N-bis(prop-2-enyl)aniline
CID 11188795
N-[1-(2-bromophenyl)ethyl]-N-prop-2-enylprop-2-en-1-amine
CID 175002817
2-[1-(methylamino)ethyl]-N,N-bis(prop-2-enyl)aniline
CID 43283871
2-methyl-6-[(N-prop-2-enylanilino)methyl]phenol
CID 70317001
4-[[4-(diethylamino)-2-methylphenyl]-(4-phenylphenyl)methyl]-N,N-diethyl-3-methylaniline
CID 70996934
3-N,3-N-bis(prop-2-enyl)benzene-1,3-diamine
CID 70485777
(1R)-1-[4-[bis(prop-2-enyl)amino]-3-bromophenyl]ethanol
CID 55183358

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[bis(prop-2-enyl)amino]-2-bromophenyl]-(2-methylphenyl)methyl]-3-bromo-N,N-bis(prop-2-enyl)aniline?
The IUPAC name of 4-[[4-[bis(prop-2-enyl)amino]-2-bromophenyl]-(2-methylphenyl)methyl]-3-bromo-N,N-bis(prop-2-enyl)aniline (CID 166131871) is 4-[[4-[bis(prop-2-enyl)amino]-2-bromophenyl]-(2-methylphenyl)methyl]-3-bromo-N,N-bis(prop-2-enyl)aniline.
What is the SMILES notation for 4-[[4-[bis(prop-2-enyl)amino]-2-bromophenyl]-(2-methylphenyl)methyl]-3-bromo-N,N-bis(prop-2-enyl)aniline?
The canonical SMILES for 4-[[4-[bis(prop-2-enyl)amino]-2-bromophenyl]-(2-methylphenyl)methyl]-3-bromo-N,N-bis(prop-2-enyl)aniline is C=CCN(CC=C)c1ccc(C(c2ccccc2C)c2ccc(N(CC=C)CC=C)cc2Br)c(Br)c1.
What is the InChIKey of 4-[[4-[bis(prop-2-enyl)amino]-2-bromophenyl]-(2-methylphenyl)methyl]-3-bromo-N,N-bis(prop-2-enyl)aniline?
The InChIKey is GTUFZVBEYHZSRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34Br2N2/c1-6-18-35(19-7-2)25-14-16-28(30(33)22-25)32(27-13-11-10-12-24(27)5)29-17-15-26(23-31(29)34)36(20-8-3)21-9-4/h6-17,22-23,32H,1-4,18-21H2,5H3.
What are the key properties of 4-[[4-[bis(prop-2-enyl)amino]-2-bromophenyl]-(2-methylphenyl)methyl]-3-bromo-N,N-bis(prop-2-enyl)aniline?
4-[[4-[bis(prop-2-enyl)amino]-2-bromophenyl]-(2-methylphenyl)methyl]-3-bromo-N,N-bis(prop-2-enyl)aniline has a molecular weight of 606.45 g/mol, XLogP of 9.06, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[bis(prop-2-enyl)amino]-2-bromophenyl]-(2-methylphenyl)methyl]-3-bromo-N,N-bis(prop-2-enyl)aniline is sourced from PubChem (CID 166131871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).