N-[(3,5-ditert-butylphenyl)methyl]-1,2-diphenylethanamine

C29H37N — CID 145004307

IUPACN-[(3,5-ditert-butylphenyl)methyl]-1,2-diphenylethanamine
SMILESCC(C)(C)c1cc(CNC(Cc2ccccc2)c2ccccc2)cc(C(C)(C)C)c1
InChIInChI=1S/C29H37N/c1-28(2,3)25-17-23(18-26(20-25)29(4,5)6)21-30-27(24-15-11-8-12-16-24)19-22-13-9-7-10-14-22/h7-18,20,27,30H,19,21H2,1-6H3
InChIKeyDFYQZHILRKDUSA-UHFFFAOYSA-N
MW399.62 g/mol
LogP7.36
Rot. Bonds6

About N-[(3,5-ditert-butylphenyl)methyl]-1,2-diphenylethanamine

N-[(3,5-ditert-butylphenyl)methyl]-1,2-diphenylethanamine (PubChem CID 145004307) has the molecular formula C29H37N and a molecular weight of 399.62 g/mol. Its IUPAC name is N-[(3,5-ditert-butylphenyl)methyl]-1,2-diphenylethanamine.

Molecular Properties

Compound NameN-[(3,5-ditert-butylphenyl)methyl]-1,2-diphenylethanamine
PubChem CID145004307
Molecular FormulaC29H37N
Molecular Weight399.62 g/mol
Exact Mass399.29
IUPAC NameN-[(3,5-ditert-butylphenyl)methyl]-1,2-diphenylethanamine
SMILESCC(C)(C)c1cc(CNC(Cc2ccccc2)c2ccccc2)cc(C(C)(C)C)c1
InChIInChI=1S/C29H37N/c1-28(2,3)25-17-23(18-26(20-25)29(4,5)6)21-30-27(24-15-11-8-12-16-24)19-22-13-9-7-10-14-22/h7-18,20,27,30H,19,21H2,1-6H3
InChIKeyDFYQZHILRKDUSA-UHFFFAOYSA-N
XLogP7.36
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.62
LogP ≤ 57.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

4-[[[(1R)-1,2-diphenylethyl]amino]methyl]-1-methylpyridin-2-one
CID 94402617
N-[(1S)-1,2-diphenylethyl]propan-1-amine
CID 36689865
N-[(1R)-1,2-diphenylethyl]-2-methylpropan-1-amine
CID 40561608
4-[(1,2-diphenylethylamino)methyl]-N,N,6-trimethylpyrimidin-2-amine
CID 119045940
1,2-diphenyl-N-(thiophen-2-ylmethyl)ethanamine
CID 43079612
N-(2-fluoroethyl)-1,2-diphenylethanamine
CID 113247505
N'-(1,2-diphenylethyl)ethane-1,2-diamine;dihydrochloride
CID 70443145
N-(1,2-diphenylethyl)-3-methylbut-2-en-1-amine
CID 106179833
1-(1,2-diphenylethylamino)-3-methylbutan-2-ol
CID 115720401
N-[(1S)-1,2-diphenylethyl]-2,2-dimethylpropanamide
CID 41097241
N-[(1S)-1,2-diphenylethyl]hydroxylamine
CID 163358827
N-(1,2-diphenylethyl)hydroxylamine
CID 82685199

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-ditert-butylphenyl)methyl]-1,2-diphenylethanamine?
The IUPAC name of N-[(3,5-ditert-butylphenyl)methyl]-1,2-diphenylethanamine (CID 145004307) is N-[(3,5-ditert-butylphenyl)methyl]-1,2-diphenylethanamine.
What is the SMILES notation for N-[(3,5-ditert-butylphenyl)methyl]-1,2-diphenylethanamine?
The canonical SMILES for N-[(3,5-ditert-butylphenyl)methyl]-1,2-diphenylethanamine is CC(C)(C)c1cc(CNC(Cc2ccccc2)c2ccccc2)cc(C(C)(C)C)c1.
What is the InChIKey of N-[(3,5-ditert-butylphenyl)methyl]-1,2-diphenylethanamine?
The InChIKey is DFYQZHILRKDUSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N/c1-28(2,3)25-17-23(18-26(20-25)29(4,5)6)21-30-27(24-15-11-8-12-16-24)19-22-13-9-7-10-14-22/h7-18,20,27,30H,19,21H2,1-6H3.
What are the key properties of N-[(3,5-ditert-butylphenyl)methyl]-1,2-diphenylethanamine?
N-[(3,5-ditert-butylphenyl)methyl]-1,2-diphenylethanamine has a molecular weight of 399.62 g/mol, XLogP of 7.36, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-ditert-butylphenyl)methyl]-1,2-diphenylethanamine is sourced from PubChem (CID 145004307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).