4-[[4-[7-[4-[(4-amino-2-ethylphenyl)methyl]phenyl]heptyl]phenyl]methyl]-3-ethylaniline

C37H46N2 — CID 22919664

IUPAC4-[[4-[7-[4-[(4-amino-2-ethylphenyl)methyl]phenyl]heptyl]phenyl]methyl]-3-ethylaniline
SMILESCCc1cc(N)ccc1Cc1ccc(CCCCCCCc2ccc(Cc3ccc(N)cc3CC)cc2)cc1
InChIInChI=1S/C37H46N2/c1-3-32-26-36(38)22-20-34(32)24-30-16-12-28(13-17-30)10-8-6-5-7-9-11-29-14-18-31(19-15-29)25-35-21-23-37(39)27-33(35)4-2/h12-23,26-27H,3-11,24-25,38-39H2,1-2H3
InChIKeyOHCPLDMOOVWTQL-UHFFFAOYSA-N
MW518.79 g/mol
LogP8.89
Rot. Bonds14

About 4-[[4-[7-[4-[(4-amino-2-ethylphenyl)methyl]phenyl]heptyl]phenyl]methyl]-3-ethylaniline

4-[[4-[7-[4-[(4-amino-2-ethylphenyl)methyl]phenyl]heptyl]phenyl]methyl]-3-ethylaniline (PubChem CID 22919664) has the molecular formula C37H46N2 and a molecular weight of 518.79 g/mol. Its IUPAC name is 4-[[4-[7-[4-[(4-amino-2-ethylphenyl)methyl]phenyl]heptyl]phenyl]methyl]-3-ethylaniline.

Molecular Properties

Compound Name4-[[4-[7-[4-[(4-amino-2-ethylphenyl)methyl]phenyl]heptyl]phenyl]methyl]-3-ethylaniline
PubChem CID22919664
Molecular FormulaC37H46N2
Molecular Weight518.79 g/mol
Exact Mass518.37
IUPAC Name4-[[4-[7-[4-[(4-amino-2-ethylphenyl)methyl]phenyl]heptyl]phenyl]methyl]-3-ethylaniline
SMILESCCc1cc(N)ccc1Cc1ccc(CCCCCCCc2ccc(Cc3ccc(N)cc3CC)cc2)cc1
InChIInChI=1S/C37H46N2/c1-3-32-26-36(38)22-20-34(32)24-30-16-12-28(13-17-30)10-8-6-5-7-9-11-29-14-18-31(19-15-29)25-35-21-23-37(39)27-33(35)4-2/h12-23,26-27H,3-11,24-25,38-39H2,1-2H3
InChIKeyOHCPLDMOOVWTQL-UHFFFAOYSA-N
XLogP8.89
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.79
LogP ≤ 58.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[[4-[14-[4-[(4-amino-2-ethylphenyl)methyl]phenyl]tetradecyl]phenyl]methyl]-3-ethylaniline
CID 22920451
4-[[4-[16-[4-[(4-amino-2-ethylphenyl)methyl]phenyl]hexadecyl]phenyl]methyl]-3-ethylaniline
CID 22920336
4-[[4-[19-[4-[(4-amino-2-propylphenyl)methyl]phenyl]nonadecyl]phenyl]methyl]-3-propylaniline
CID 22919315
4-[[4-[7-[4-[(4-amino-2-propylphenyl)methyl]phenyl]heptyl]phenyl]methyl]-3-propylaniline
CID 22920241
4-[[4-[14-[4-[(4-amino-2-propylphenyl)methyl]phenyl]tetradecyl]phenyl]methyl]-3-propylaniline
CID 22920322
4-[[4-[19-[4-[(4-amino-2-octylphenyl)methyl]phenyl]nonadecyl]phenyl]methyl]-3-octylaniline
CID 22920378
4-[[4-[8-[4-[(4-amino-2-octylphenyl)methyl]phenyl]octyl]phenyl]methyl]-3-octylaniline
CID 22919837
4-[[4-[13-[4-[(4-amino-2-heptylphenyl)methyl]phenyl]tridecyl]phenyl]methyl]-3-heptylaniline
CID 22920005
4-[[4-[13-[4-[(4-amino-2-pentylphenyl)methyl]phenyl]tridecyl]phenyl]methyl]-3-pentylaniline
CID 22919135
4-[[4-[6-[4-[(4-amino-2-octylphenyl)methyl]phenyl]hexyl]phenyl]methyl]-3-octylaniline
CID 22920013
4-[[4-[7-[4-[(4-amino-2-hexylphenyl)methyl]phenyl]heptyl]phenyl]methyl]-3-hexylaniline
CID 22919699
4-[[4-[3-[4-[(4-amino-2-heptylphenyl)methyl]phenyl]propyl]phenyl]methyl]-3-heptylaniline
CID 22921088

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[7-[4-[(4-amino-2-ethylphenyl)methyl]phenyl]heptyl]phenyl]methyl]-3-ethylaniline?
The IUPAC name of 4-[[4-[7-[4-[(4-amino-2-ethylphenyl)methyl]phenyl]heptyl]phenyl]methyl]-3-ethylaniline (CID 22919664) is 4-[[4-[7-[4-[(4-amino-2-ethylphenyl)methyl]phenyl]heptyl]phenyl]methyl]-3-ethylaniline.
What is the SMILES notation for 4-[[4-[7-[4-[(4-amino-2-ethylphenyl)methyl]phenyl]heptyl]phenyl]methyl]-3-ethylaniline?
The canonical SMILES for 4-[[4-[7-[4-[(4-amino-2-ethylphenyl)methyl]phenyl]heptyl]phenyl]methyl]-3-ethylaniline is CCc1cc(N)ccc1Cc1ccc(CCCCCCCc2ccc(Cc3ccc(N)cc3CC)cc2)cc1.
What is the InChIKey of 4-[[4-[7-[4-[(4-amino-2-ethylphenyl)methyl]phenyl]heptyl]phenyl]methyl]-3-ethylaniline?
The InChIKey is OHCPLDMOOVWTQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H46N2/c1-3-32-26-36(38)22-20-34(32)24-30-16-12-28(13-17-30)10-8-6-5-7-9-11-29-14-18-31(19-15-29)25-35-21-23-37(39)27-33(35)4-2/h12-23,26-27H,3-11,24-25,38-39H2,1-2H3.
What are the key properties of 4-[[4-[7-[4-[(4-amino-2-ethylphenyl)methyl]phenyl]heptyl]phenyl]methyl]-3-ethylaniline?
4-[[4-[7-[4-[(4-amino-2-ethylphenyl)methyl]phenyl]heptyl]phenyl]methyl]-3-ethylaniline has a molecular weight of 518.79 g/mol, XLogP of 8.89, 14 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[7-[4-[(4-amino-2-ethylphenyl)methyl]phenyl]heptyl]phenyl]methyl]-3-ethylaniline is sourced from PubChem (CID 22919664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).