4-[[4-[2-[4-[(4-aminophenyl)methyl]phenyl]tetradecan-2-yl]phenyl]methyl]aniline

C40H52N2 — CID 22316084

IUPAC4-[[4-[2-[4-[(4-aminophenyl)methyl]phenyl]tetradecan-2-yl]phenyl]methyl]aniline
SMILESCCCCCCCCCCCCC(C)(c1ccc(Cc2ccc(N)cc2)cc1)c1ccc(Cc2ccc(N)cc2)cc1
InChIInChI=1S/C40H52N2/c1-3-4-5-6-7-8-9-10-11-12-29-40(2,36-21-13-32(14-22-36)30-34-17-25-38(41)26-18-34)37-23-15-33(16-24-37)31-35-19-27-39(42)28-20-35/h13-28H,3-12,29-31,41-42H2,1-2H3
InChIKeyGCKBURGKGLLEPB-UHFFFAOYSA-N
MW560.87 g/mol
LogP10.65
Rot. Bonds17

About 4-[[4-[2-[4-[(4-aminophenyl)methyl]phenyl]tetradecan-2-yl]phenyl]methyl]aniline

4-[[4-[2-[4-[(4-aminophenyl)methyl]phenyl]tetradecan-2-yl]phenyl]methyl]aniline (PubChem CID 22316084) has the molecular formula C40H52N2 and a molecular weight of 560.87 g/mol. Its IUPAC name is 4-[[4-[2-[4-[(4-aminophenyl)methyl]phenyl]tetradecan-2-yl]phenyl]methyl]aniline.

Molecular Properties

Compound Name4-[[4-[2-[4-[(4-aminophenyl)methyl]phenyl]tetradecan-2-yl]phenyl]methyl]aniline
PubChem CID22316084
Molecular FormulaC40H52N2
Molecular Weight560.87 g/mol
Exact Mass560.41
IUPAC Name4-[[4-[2-[4-[(4-aminophenyl)methyl]phenyl]tetradecan-2-yl]phenyl]methyl]aniline
SMILESCCCCCCCCCCCCC(C)(c1ccc(Cc2ccc(N)cc2)cc1)c1ccc(Cc2ccc(N)cc2)cc1
InChIInChI=1S/C40H52N2/c1-3-4-5-6-7-8-9-10-11-12-29-40(2,36-21-13-32(14-22-36)30-34-17-25-38(41)26-18-34)37-23-15-33(16-24-37)31-35-19-27-39(42)28-20-35/h13-28H,3-12,29-31,41-42H2,1-2H3
InChIKeyGCKBURGKGLLEPB-UHFFFAOYSA-N
XLogP10.65
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.87
LogP ≤ 510.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-[[4-[2-[4-[(4-aminophenyl)methyl]phenyl]decan-2-yl]phenyl]methyl]aniline
CID 22315979
4-[[4-[2-[4-[(4-aminophenyl)methyl]phenyl]heptan-2-yl]phenyl]methyl]aniline
CID 22316079
4-[[4-[2-[4-[(4-aminophenyl)methyl]phenyl]hexan-2-yl]phenyl]methyl]aniline
CID 22316027
4-[[4-[2-[4-[(4-aminophenyl)methyl]phenyl]pentan-2-yl]phenyl]methyl]aniline
CID 22315966
4-[(4-octadecylphenyl)methyl]aniline
CID 67687267
4-[(4-tert-butylphenyl)methyl]aniline
CID 12587648
4-[(4-aminophenyl)methyl]aniline;4-[2-(4-aminophenyl)propan-2-yl]aniline
CID 160813980
1-methoxy-4-[2-(4-methoxyphenyl)tridecan-2-yl]benzene
CID 171405837
4-(1,1-dimethoxydecyl)aniline
CID 150019034
4-[5-(3-aminopropyl)dodecan-5-yl]aniline
CID 56995609
4-hexadecylaniline
CID 571906
4-dodecylaniline;nonadecane
CID 155059812

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[2-[4-[(4-aminophenyl)methyl]phenyl]tetradecan-2-yl]phenyl]methyl]aniline?
The IUPAC name of 4-[[4-[2-[4-[(4-aminophenyl)methyl]phenyl]tetradecan-2-yl]phenyl]methyl]aniline (CID 22316084) is 4-[[4-[2-[4-[(4-aminophenyl)methyl]phenyl]tetradecan-2-yl]phenyl]methyl]aniline.
What is the SMILES notation for 4-[[4-[2-[4-[(4-aminophenyl)methyl]phenyl]tetradecan-2-yl]phenyl]methyl]aniline?
The canonical SMILES for 4-[[4-[2-[4-[(4-aminophenyl)methyl]phenyl]tetradecan-2-yl]phenyl]methyl]aniline is CCCCCCCCCCCCC(C)(c1ccc(Cc2ccc(N)cc2)cc1)c1ccc(Cc2ccc(N)cc2)cc1.
What is the InChIKey of 4-[[4-[2-[4-[(4-aminophenyl)methyl]phenyl]tetradecan-2-yl]phenyl]methyl]aniline?
The InChIKey is GCKBURGKGLLEPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H52N2/c1-3-4-5-6-7-8-9-10-11-12-29-40(2,36-21-13-32(14-22-36)30-34-17-25-38(41)26-18-34)37-23-15-33(16-24-37)31-35-19-27-39(42)28-20-35/h13-28H,3-12,29-31,41-42H2,1-2H3.
What are the key properties of 4-[[4-[2-[4-[(4-aminophenyl)methyl]phenyl]tetradecan-2-yl]phenyl]methyl]aniline?
4-[[4-[2-[4-[(4-aminophenyl)methyl]phenyl]tetradecan-2-yl]phenyl]methyl]aniline has a molecular weight of 560.87 g/mol, XLogP of 10.65, 17 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[2-[4-[(4-aminophenyl)methyl]phenyl]tetradecan-2-yl]phenyl]methyl]aniline is sourced from PubChem (CID 22316084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).