4-[2-[3-[2-(4-amino-3,5-diethylphenyl)propan-2-yl]phenyl]propan-2-yl]-3-chloro-2,6-diethylaniline

C32H43ClN2 — CID 171649716

IUPAC4-[2-[3-[2-(4-amino-3,5-diethylphenyl)propan-2-yl]phenyl]propan-2-yl]-3-chloro-2,6-diethylaniline
SMILESCCc1cc(C(C)(C)c2cccc(C(C)(C)c3cc(CC)c(N)c(CC)c3Cl)c2)cc(CC)c1N
InChIInChI=1S/C32H43ClN2/c1-9-20-16-25(17-21(10-2)29(20)34)31(5,6)23-14-13-15-24(19-23)32(7,8)27-18-22(11-3)30(35)26(12-4)28(27)33/h13-19H,9-12,34-35H2,1-8H3
InChIKeyIHDYEFDFMHOUFR-UHFFFAOYSA-N
MW491.16 g/mol
LogP8.41
Rot. Bonds8

About 4-[2-[3-[2-(4-amino-3,5-diethylphenyl)propan-2-yl]phenyl]propan-2-yl]-3-chloro-2,6-diethylaniline

4-[2-[3-[2-(4-amino-3,5-diethylphenyl)propan-2-yl]phenyl]propan-2-yl]-3-chloro-2,6-diethylaniline (PubChem CID 171649716) has the molecular formula C32H43ClN2 and a molecular weight of 491.16 g/mol. Its IUPAC name is 4-[2-[3-[2-(4-amino-3,5-diethylphenyl)propan-2-yl]phenyl]propan-2-yl]-3-chloro-2,6-diethylaniline.

Molecular Properties

Compound Name4-[2-[3-[2-(4-amino-3,5-diethylphenyl)propan-2-yl]phenyl]propan-2-yl]-3-chloro-2,6-diethylaniline
PubChem CID171649716
Molecular FormulaC32H43ClN2
Molecular Weight491.16 g/mol
Exact Mass490.31
IUPAC Name4-[2-[3-[2-(4-amino-3,5-diethylphenyl)propan-2-yl]phenyl]propan-2-yl]-3-chloro-2,6-diethylaniline
SMILESCCc1cc(C(C)(C)c2cccc(C(C)(C)c3cc(CC)c(N)c(CC)c3Cl)c2)cc(CC)c1N
InChIInChI=1S/C32H43ClN2/c1-9-20-16-25(17-21(10-2)29(20)34)31(5,6)23-14-13-15-24(19-23)32(7,8)27-18-22(11-3)30(35)26(12-4)28(27)33/h13-19H,9-12,34-35H2,1-8H3
InChIKeyIHDYEFDFMHOUFR-UHFFFAOYSA-N
XLogP8.41
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.16
LogP ≤ 58.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-[2-(4-amino-3,5-diethylphenyl)propan-2-yl]phenyl]propan-2-yl]-3-chloro-2,6-diethylaniline?
The IUPAC name of 4-[2-[3-[2-(4-amino-3,5-diethylphenyl)propan-2-yl]phenyl]propan-2-yl]-3-chloro-2,6-diethylaniline (CID 171649716) is 4-[2-[3-[2-(4-amino-3,5-diethylphenyl)propan-2-yl]phenyl]propan-2-yl]-3-chloro-2,6-diethylaniline.
What is the SMILES notation for 4-[2-[3-[2-(4-amino-3,5-diethylphenyl)propan-2-yl]phenyl]propan-2-yl]-3-chloro-2,6-diethylaniline?
The canonical SMILES for 4-[2-[3-[2-(4-amino-3,5-diethylphenyl)propan-2-yl]phenyl]propan-2-yl]-3-chloro-2,6-diethylaniline is CCc1cc(C(C)(C)c2cccc(C(C)(C)c3cc(CC)c(N)c(CC)c3Cl)c2)cc(CC)c1N.
What is the InChIKey of 4-[2-[3-[2-(4-amino-3,5-diethylphenyl)propan-2-yl]phenyl]propan-2-yl]-3-chloro-2,6-diethylaniline?
The InChIKey is IHDYEFDFMHOUFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43ClN2/c1-9-20-16-25(17-21(10-2)29(20)34)31(5,6)23-14-13-15-24(19-23)32(7,8)27-18-22(11-3)30(35)26(12-4)28(27)33/h13-19H,9-12,34-35H2,1-8H3.
What are the key properties of 4-[2-[3-[2-(4-amino-3,5-diethylphenyl)propan-2-yl]phenyl]propan-2-yl]-3-chloro-2,6-diethylaniline?
4-[2-[3-[2-(4-amino-3,5-diethylphenyl)propan-2-yl]phenyl]propan-2-yl]-3-chloro-2,6-diethylaniline has a molecular weight of 491.16 g/mol, XLogP of 8.41, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-[2-(4-amino-3,5-diethylphenyl)propan-2-yl]phenyl]propan-2-yl]-3-chloro-2,6-diethylaniline is sourced from PubChem (CID 171649716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).