4-benzyl-N,N-bis[(3,5-ditert-butylphenyl)methyl]aniline;ethane

C45H63N — CID 143479882

IUPAC4-benzyl-N,N-bis[(3,5-ditert-butylphenyl)methyl]aniline;ethane
SMILESCC.CC(C)(C)c1cc(CN(Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2)c2ccc(Cc3ccccc3)cc2)cc(C(C)(C)C)c1
InChIInChI=1S/C43H57N.C2H6/c1-40(2,3)35-23-33(24-36(27-35)41(4,5)6)29-44(39-20-18-32(19-21-39)22-31-16-14-13-15-17-31)30-34-25-37(42(7,8)9)28-38(26-34)43(10,11)12;1-2/h13-21,23-28H,22,29-30H2,1-12H3;1-2H3
InChIKeyMCVXFLGRUGIZBX-UHFFFAOYSA-N
MW618.01 g/mol
LogP12.70
Rot. Bonds7

About 4-benzyl-N,N-bis[(3,5-ditert-butylphenyl)methyl]aniline;ethane

4-benzyl-N,N-bis[(3,5-ditert-butylphenyl)methyl]aniline;ethane (PubChem CID 143479882) has the molecular formula C45H63N and a molecular weight of 618.01 g/mol. Its IUPAC name is 4-benzyl-N,N-bis[(3,5-ditert-butylphenyl)methyl]aniline;ethane.

Molecular Properties

Compound Name4-benzyl-N,N-bis[(3,5-ditert-butylphenyl)methyl]aniline;ethane
PubChem CID143479882
Molecular FormulaC45H63N
Molecular Weight618.01 g/mol
Exact Mass617.50
IUPAC Name4-benzyl-N,N-bis[(3,5-ditert-butylphenyl)methyl]aniline;ethane
SMILESCC.CC(C)(C)c1cc(CN(Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2)c2ccc(Cc3ccccc3)cc2)cc(C(C)(C)C)c1
InChIInChI=1S/C43H57N.C2H6/c1-40(2,3)35-23-33(24-36(27-35)41(4,5)6)29-44(39-20-18-32(19-21-39)22-31-16-14-13-15-17-31)30-34-25-37(42(7,8)9)28-38(26-34)43(10,11)12;1-2/h13-21,23-28H,22,29-30H2,1-12H3;1-2H3
InChIKeyMCVXFLGRUGIZBX-UHFFFAOYSA-N
XLogP12.70
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.01
LogP ≤ 512.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

1,4-dibenzylbenzene;ethane
CID 91406396
1-benzyl-4-[(4-benzylphenyl)methyl]benzene;1,4-dibenzylbenzene;ethane
CID 158067654
N,N-dibenzylaniline
CID 139071697
2-[4-(dibenzylamino)phenyl]-2-phenylpropanoic acid
CID 19868014
1,3-ditert-butyl-5-(3-phenylpropyl)benzene
CID 101326636
N,N-dibenzyl-4-(2,2,2-trifluoroethyl)aniline
CID 142549273
1-tert-butyl-4-[(4-tert-butylphenyl)methyl]benzene;ethane
CID 144989068
4-[[N-[(4-aminophenyl)methyl]anilino]methyl]aniline;ethane
CID 90899245
N-benzyl-4-(bromomethyl)-N-ethylaniline
CID 107079787
2,6-ditert-butyl-4-[[N-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-[[4-[[4-(2,4,4-trimethylpentyl)phenyl]methyl]phenyl]methyl]anilino]methyl]phenol
CID 58031312
1-benzyl-3,5-bis(trifluoromethyl)benzene
CID 11993967
N-benzyl-N-[(4-tert-butylphenyl)methyl]ethanamine
CID 58802076

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-N,N-bis[(3,5-ditert-butylphenyl)methyl]aniline;ethane?
The IUPAC name of 4-benzyl-N,N-bis[(3,5-ditert-butylphenyl)methyl]aniline;ethane (CID 143479882) is 4-benzyl-N,N-bis[(3,5-ditert-butylphenyl)methyl]aniline;ethane.
What is the SMILES notation for 4-benzyl-N,N-bis[(3,5-ditert-butylphenyl)methyl]aniline;ethane?
The canonical SMILES for 4-benzyl-N,N-bis[(3,5-ditert-butylphenyl)methyl]aniline;ethane is CC.CC(C)(C)c1cc(CN(Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2)c2ccc(Cc3ccccc3)cc2)cc(C(C)(C)C)c1.
What is the InChIKey of 4-benzyl-N,N-bis[(3,5-ditert-butylphenyl)methyl]aniline;ethane?
The InChIKey is MCVXFLGRUGIZBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H57N.C2H6/c1-40(2,3)35-23-33(24-36(27-35)41(4,5)6)29-44(39-20-18-32(19-21-39)22-31-16-14-13-15-17-31)30-34-25-37(42(7,8)9)28-38(26-34)43(10,11)12;1-2/h13-21,23-28H,22,29-30H2,1-12H3;1-2H3.
What are the key properties of 4-benzyl-N,N-bis[(3,5-ditert-butylphenyl)methyl]aniline;ethane?
4-benzyl-N,N-bis[(3,5-ditert-butylphenyl)methyl]aniline;ethane has a molecular weight of 618.01 g/mol, XLogP of 12.70, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-N,N-bis[(3,5-ditert-butylphenyl)methyl]aniline;ethane is sourced from PubChem (CID 143479882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).