4-methyl-6-[(1S)-1-(2,4,6-trimethylphenyl)ethyl]-2-[(1R)-1-(2,4,6-trimethylphenyl)ethyl]aniline

C29H37N — CID 101374457

IUPAC4-methyl-6-[(1S)-1-(2,4,6-trimethylphenyl)ethyl]-2-[(1R)-1-(2,4,6-trimethylphenyl)ethyl]aniline
SMILESCc1cc(C)c([C@H](C)c2cc(C)cc([C@H](C)c3c(C)cc(C)cc3C)c2N)c(C)c1
InChIInChI=1S/C29H37N/c1-16-10-19(4)27(20(5)11-16)23(8)25-14-18(3)15-26(29(25)30)24(9)28-21(6)12-17(2)13-22(28)7/h10-15,23-24H,30H2,1-9H3/t23-,24+
InChIKeyQNTQZNQTDGAVIJ-PSWAGMNNSA-N
MW399.62 g/mol
LogP7.73
Rot. Bonds4

About 4-methyl-6-[(1S)-1-(2,4,6-trimethylphenyl)ethyl]-2-[(1R)-1-(2,4,6-trimethylphenyl)ethyl]aniline

4-methyl-6-[(1S)-1-(2,4,6-trimethylphenyl)ethyl]-2-[(1R)-1-(2,4,6-trimethylphenyl)ethyl]aniline (PubChem CID 101374457) has the molecular formula C29H37N and a molecular weight of 399.62 g/mol. Its IUPAC name is 4-methyl-6-[(1S)-1-(2,4,6-trimethylphenyl)ethyl]-2-[(1R)-1-(2,4,6-trimethylphenyl)ethyl]aniline.

Molecular Properties

Compound Name4-methyl-6-[(1S)-1-(2,4,6-trimethylphenyl)ethyl]-2-[(1R)-1-(2,4,6-trimethylphenyl)ethyl]aniline
PubChem CID101374457
Molecular FormulaC29H37N
Molecular Weight399.62 g/mol
Exact Mass399.29
IUPAC Name4-methyl-6-[(1S)-1-(2,4,6-trimethylphenyl)ethyl]-2-[(1R)-1-(2,4,6-trimethylphenyl)ethyl]aniline
SMILESCc1cc(C)c([C@H](C)c2cc(C)cc([C@H](C)c3c(C)cc(C)cc3C)c2N)c(C)c1
InChIInChI=1S/C29H37N/c1-16-10-19(4)27(20(5)11-16)23(8)25-14-18(3)15-26(29(25)30)24(9)28-21(6)12-17(2)13-22(28)7/h10-15,23-24H,30H2,1-9H3/t23-,24+
InChIKeyQNTQZNQTDGAVIJ-PSWAGMNNSA-N
XLogP7.73
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.62
LogP ≤ 57.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-2,6-bis(1-phenylethyl)aniline;4-methyl-2,6-bis[(1R)-1-phenylethyl]aniline
CID 162252807
(1S,2S)-1,2-bis(2,4,6-trimethylphenyl)ethane-1,2-diamine
CID 11289465
cobalt;2,4,6-trimethylaniline
CID 159454360
2-methyl-4-(2,4,6-trimethylphenyl)pentan-3-amine
CID 79298168
2-amino-2-(2,4,6-trimethylphenyl)acetaldehyde
CID 116939016
chloro-(2,4,6-trimethylphenyl)methanamine
CID 116947745
2-(1-aminoprop-2-enyl)-4,6-dimethylaniline
CID 55282340
2-[(1R)-1-aminoethyl]-3,5-dimethylphenol
CID 55276249
3,5-dimethylaniline;2,4,6-trimethylaniline
CID 159725455
N-methyl-1-(2,4,6-trimethylphenyl)ethanamine
CID 16770838
2-amino-2-(2-amino-3,5-dimethylphenyl)acetic acid
CID 55297245
1-N,2-N-bis[4-methyl-2-[1-(2,4,6-trimethylphenyl)ethyl]phenyl]acenaphthylene-1,2-diimine
CID 11571495

Frequently Asked Questions

What is the IUPAC name of 4-methyl-6-[(1S)-1-(2,4,6-trimethylphenyl)ethyl]-2-[(1R)-1-(2,4,6-trimethylphenyl)ethyl]aniline?
The IUPAC name of 4-methyl-6-[(1S)-1-(2,4,6-trimethylphenyl)ethyl]-2-[(1R)-1-(2,4,6-trimethylphenyl)ethyl]aniline (CID 101374457) is 4-methyl-6-[(1S)-1-(2,4,6-trimethylphenyl)ethyl]-2-[(1R)-1-(2,4,6-trimethylphenyl)ethyl]aniline.
What is the SMILES notation for 4-methyl-6-[(1S)-1-(2,4,6-trimethylphenyl)ethyl]-2-[(1R)-1-(2,4,6-trimethylphenyl)ethyl]aniline?
The canonical SMILES for 4-methyl-6-[(1S)-1-(2,4,6-trimethylphenyl)ethyl]-2-[(1R)-1-(2,4,6-trimethylphenyl)ethyl]aniline is Cc1cc(C)c([C@H](C)c2cc(C)cc([C@H](C)c3c(C)cc(C)cc3C)c2N)c(C)c1.
What is the InChIKey of 4-methyl-6-[(1S)-1-(2,4,6-trimethylphenyl)ethyl]-2-[(1R)-1-(2,4,6-trimethylphenyl)ethyl]aniline?
The InChIKey is QNTQZNQTDGAVIJ-PSWAGMNNSA-N. The full InChI is InChI=1S/C29H37N/c1-16-10-19(4)27(20(5)11-16)23(8)25-14-18(3)15-26(29(25)30)24(9)28-21(6)12-17(2)13-22(28)7/h10-15,23-24H,30H2,1-9H3/t23-,24+.
What are the key properties of 4-methyl-6-[(1S)-1-(2,4,6-trimethylphenyl)ethyl]-2-[(1R)-1-(2,4,6-trimethylphenyl)ethyl]aniline?
4-methyl-6-[(1S)-1-(2,4,6-trimethylphenyl)ethyl]-2-[(1R)-1-(2,4,6-trimethylphenyl)ethyl]aniline has a molecular weight of 399.62 g/mol, XLogP of 7.73, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-6-[(1S)-1-(2,4,6-trimethylphenyl)ethyl]-2-[(1R)-1-(2,4,6-trimethylphenyl)ethyl]aniline is sourced from PubChem (CID 101374457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).