1-N-[(4-tert-butylphenyl)methyl]-3-N-[(E)-2-(5-chloro-2-methylphenyl)but-2-enyl]-5-(trifluoromethyl)benzene-1,3-diamine

C29H32ClF3N2 — CID 142804304

IUPAC1-N-[(4-tert-butylphenyl)methyl]-3-N-[(E)-2-(5-chloro-2-methylphenyl)but-2-enyl]-5-(trifluoromethyl)benzene-1,3-diamine
SMILESC/C=C(/CNc1cc(NCc2ccc(C(C)(C)C)cc2)cc(C(F)(F)F)c1)c1cc(Cl)ccc1C
InChIInChI=1S/C29H32ClF3N2/c1-6-21(27-15-24(30)12-7-19(27)2)18-35-26-14-23(29(31,32)33)13-25(16-26)34-17-20-8-10-22(11-9-20)28(3,4)5/h6-16,34-35H,17-18H2,1-5H3/b21-6-
InChIKeyBYBPOSLFKPYNCU-MPUCSWFWSA-N
MW501.04 g/mol
LogP9.09
Rot. Bonds7

About 1-N-[(4-tert-butylphenyl)methyl]-3-N-[(E)-2-(5-chloro-2-methylphenyl)but-2-enyl]-5-(trifluoromethyl)benzene-1,3-diamine

1-N-[(4-tert-butylphenyl)methyl]-3-N-[(E)-2-(5-chloro-2-methylphenyl)but-2-enyl]-5-(trifluoromethyl)benzene-1,3-diamine (PubChem CID 142804304) has the molecular formula C29H32ClF3N2 and a molecular weight of 501.04 g/mol. Its IUPAC name is 1-N-[(4-tert-butylphenyl)methyl]-3-N-[(E)-2-(5-chloro-2-methylphenyl)but-2-enyl]-5-(trifluoromethyl)benzene-1,3-diamine.

Molecular Properties

Compound Name1-N-[(4-tert-butylphenyl)methyl]-3-N-[(E)-2-(5-chloro-2-methylphenyl)but-2-enyl]-5-(trifluoromethyl)benzene-1,3-diamine
PubChem CID142804304
Molecular FormulaC29H32ClF3N2
Molecular Weight501.04 g/mol
Exact Mass500.22
IUPAC Name1-N-[(4-tert-butylphenyl)methyl]-3-N-[(E)-2-(5-chloro-2-methylphenyl)but-2-enyl]-5-(trifluoromethyl)benzene-1,3-diamine
SMILESC/C=C(/CNc1cc(NCc2ccc(C(C)(C)C)cc2)cc(C(F)(F)F)c1)c1cc(Cl)ccc1C
InChIInChI=1S/C29H32ClF3N2/c1-6-21(27-15-24(30)12-7-19(27)2)18-35-26-14-23(29(31,32)33)13-25(16-26)34-17-20-8-10-22(11-9-20)28(3,4)5/h6-16,34-35H,17-18H2,1-5H3/b21-6-
InChIKeyBYBPOSLFKPYNCU-MPUCSWFWSA-N
XLogP9.09
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.04
LogP ≤ 59.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 1-N-[(4-tert-butylphenyl)methyl]-3-N-[(E)-2-(5-chloro-2-methylphenyl)but-2-enyl]-5-(trifluoromethyl)benzene-1,3-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-chloro-N-[[4-[difluoro(phenyl)methyl]phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine
CID 57656334
1-N,3-N-bis[(3-chlorophenyl)methyl]-5-(trifluoromethyl)benzene-1,3-diamine
CID 60064735
1-N,3-N-bis[(4-tert-butylphenyl)methyl]-5-(trifluoromethyl)benzene-1,3-diamine
CID 60064736
1-N-[(3-chlorophenyl)methyl]-3-N-[(2,6-difluorophenyl)methyl]benzene-1,3-diamine
CID 60064760
1-N-[(3-chlorophenyl)methyl]-3-N-(naphthalen-2-ylmethyl)-5-(trifluoromethyl)benzene-1,3-diamine
CID 60064766
1-N-[(4-tert-butylphenyl)methyl]-5-(trifluoromethyl)-3-N-[[4-(trifluoromethyl)phenyl]methyl]benzene-1,3-diamine
CID 60064772
1-N,3-N-bis[(2-chlorophenyl)methyl]-5-(trifluoromethyl)benzene-1,3-diamine
CID 60064789
1-N-[(3-chlorophenyl)methyl]-3-N-[(2,4-difluorophenyl)methyl]benzene-1,3-diamine
CID 60064790
6-chloro-3-N,3-N-diethyl-1-N-[3-(trifluoromethyl)phenyl]-9H-fluorene-1,3-diamine
CID 67801785
5-[4-(4-chlorophenyl)-4-methylhex-5-enyl]-2-fluoro-N-(4-fluorophenyl)aniline
CID 70411927
5-[4-(3-chloro-4-fluorophenyl)-4-methylhex-5-enyl]-2-fluoro-N-phenylaniline
CID 70413308
1-N-[1-[2-chloro-5-[1-[2,2-dimethyl-3-(4-methylphenyl)cyclopropyl]ethenylamino]phenyl]ethenyl]-2,4-difluorobenzene-1,3-diamine
CID 134441639

Frequently Asked Questions

What is the IUPAC name of 1-N-[(4-tert-butylphenyl)methyl]-3-N-[(E)-2-(5-chloro-2-methylphenyl)but-2-enyl]-5-(trifluoromethyl)benzene-1,3-diamine?
The IUPAC name of 1-N-[(4-tert-butylphenyl)methyl]-3-N-[(E)-2-(5-chloro-2-methylphenyl)but-2-enyl]-5-(trifluoromethyl)benzene-1,3-diamine (CID 142804304) is 1-N-[(4-tert-butylphenyl)methyl]-3-N-[(E)-2-(5-chloro-2-methylphenyl)but-2-enyl]-5-(trifluoromethyl)benzene-1,3-diamine.
What is the SMILES notation for 1-N-[(4-tert-butylphenyl)methyl]-3-N-[(E)-2-(5-chloro-2-methylphenyl)but-2-enyl]-5-(trifluoromethyl)benzene-1,3-diamine?
The canonical SMILES for 1-N-[(4-tert-butylphenyl)methyl]-3-N-[(E)-2-(5-chloro-2-methylphenyl)but-2-enyl]-5-(trifluoromethyl)benzene-1,3-diamine is C/C=C(/CNc1cc(NCc2ccc(C(C)(C)C)cc2)cc(C(F)(F)F)c1)c1cc(Cl)ccc1C.
What is the InChIKey of 1-N-[(4-tert-butylphenyl)methyl]-3-N-[(E)-2-(5-chloro-2-methylphenyl)but-2-enyl]-5-(trifluoromethyl)benzene-1,3-diamine?
The InChIKey is BYBPOSLFKPYNCU-MPUCSWFWSA-N. The full InChI is InChI=1S/C29H32ClF3N2/c1-6-21(27-15-24(30)12-7-19(27)2)18-35-26-14-23(29(31,32)33)13-25(16-26)34-17-20-8-10-22(11-9-20)28(3,4)5/h6-16,34-35H,17-18H2,1-5H3/b21-6-.
What are the key properties of 1-N-[(4-tert-butylphenyl)methyl]-3-N-[(E)-2-(5-chloro-2-methylphenyl)but-2-enyl]-5-(trifluoromethyl)benzene-1,3-diamine?
1-N-[(4-tert-butylphenyl)methyl]-3-N-[(E)-2-(5-chloro-2-methylphenyl)but-2-enyl]-5-(trifluoromethyl)benzene-1,3-diamine has a molecular weight of 501.04 g/mol, XLogP of 9.09, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(4-tert-butylphenyl)methyl]-3-N-[(E)-2-(5-chloro-2-methylphenyl)but-2-enyl]-5-(trifluoromethyl)benzene-1,3-diamine is sourced from PubChem (CID 142804304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).