pentan-1-amine;N-phenyl-2-prop-2-enyl-N-[4-[4-(N-(2-prop-2-enylphenyl)anilino)phenyl]phenyl]aniline

C47H49N3 — CID 69459329

IUPACpentan-1-amine;N-phenyl-2-prop-2-enyl-N-[4-[4-(N-(2-prop-2-enylphenyl)anilino)phenyl]phenyl]aniline
SMILESC=CCc1ccccc1N(c1ccccc1)c1ccc(-c2ccc(N(c3ccccc3)c3ccccc3CC=C)cc2)cc1.CCCCCN
InChIInChI=1S/C42H36N2.C5H13N/c1-3-15-35-17-11-13-23-41(35)43(37-19-7-5-8-20-37)39-29-25-33(26-30-39)34-27-31-40(32-28-34)44(38-21-9-6-10-22-38)42-24-14-12-18-36(42)16-4-2;1-2-3-4-5-6/h3-14,17-32H,1-2,15-16H2;2-6H2,1H3
InChIKeyCNIBKYSAENVOEB-UHFFFAOYSA-N
MW655.93 g/mol
LogP12.89
Rot. Bonds14

About pentan-1-amine;N-phenyl-2-prop-2-enyl-N-[4-[4-(N-(2-prop-2-enylphenyl)anilino)phenyl]phenyl]aniline

pentan-1-amine;N-phenyl-2-prop-2-enyl-N-[4-[4-(N-(2-prop-2-enylphenyl)anilino)phenyl]phenyl]aniline (PubChem CID 69459329) has the molecular formula C47H49N3 and a molecular weight of 655.93 g/mol. Its IUPAC name is pentan-1-amine;N-phenyl-2-prop-2-enyl-N-[4-[4-(N-(2-prop-2-enylphenyl)anilino)phenyl]phenyl]aniline.

Molecular Properties

Compound Namepentan-1-amine;N-phenyl-2-prop-2-enyl-N-[4-[4-(N-(2-prop-2-enylphenyl)anilino)phenyl]phenyl]aniline
PubChem CID69459329
Molecular FormulaC47H49N3
Molecular Weight655.93 g/mol
Exact Mass655.39
IUPAC Namepentan-1-amine;N-phenyl-2-prop-2-enyl-N-[4-[4-(N-(2-prop-2-enylphenyl)anilino)phenyl]phenyl]aniline
SMILESC=CCc1ccccc1N(c1ccccc1)c1ccc(-c2ccc(N(c3ccccc3)c3ccccc3CC=C)cc2)cc1.CCCCCN
InChIInChI=1S/C42H36N2.C5H13N/c1-3-15-35-17-11-13-23-41(35)43(37-19-7-5-8-20-37)39-29-25-33(26-30-39)34-27-31-40(32-28-34)44(38-21-9-6-10-22-38)42-24-14-12-18-36(42)16-4-2;1-2-3-4-5-6/h3-14,17-32H,1-2,15-16H2;2-6H2,1H3
InChIKeyCNIBKYSAENVOEB-UHFFFAOYSA-N
XLogP12.89
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.93
LogP ≤ 512.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-phenyl-2-prop-2-enyl-N-[4-[4-(N-(2-prop-2-enylphenyl)anilino)phenyl]phenyl]aniline
CID 66634309
1-butyl-2-prop-2-enylbenzene
CID 18786435
N-(4-pentoxyphenyl)-4-[4-(N-(4-pentoxyphenyl)anilino)phenyl]-N-phenylaniline
CID 21311051
N-ethenyl-4-(4-icosoxyphenyl)-N-phenylaniline
CID 141326120
5-(2-pentylphenyl)pentan-1-amine
CID 54207535
N,N-dibenzyl-1-phenylmethanamine;hexan-1-amine
CID 70589352
1-prop-2-enyl-2-propylbenzene
CID 12585186
1-pentylsulfanyl-2-prop-2-enylbenzene
CID 91658124
N-[4-[4-(4-butyl-N-naphthalen-1-ylanilino)phenyl]phenyl]-N-phenylnaphthalen-1-amine
CID 147833739
N-[4-[4-(N-[4-(4-butylphenyl)phenyl]-4-phenylanilino)phenyl]phenyl]-N-phenylnaphthalen-1-amine
CID 134376558
N-[4-[4-(N-methylanilino)phenyl]phenyl]-N-(4-phenylphenyl)naphthalen-1-amine
CID 59431752
N,N-diphenyl-4-[4-[4-(N-phenylanilino)phenyl]phenyl]aniline;ethane
CID 143515973

Frequently Asked Questions

What is the IUPAC name of pentan-1-amine;N-phenyl-2-prop-2-enyl-N-[4-[4-(N-(2-prop-2-enylphenyl)anilino)phenyl]phenyl]aniline?
The IUPAC name of pentan-1-amine;N-phenyl-2-prop-2-enyl-N-[4-[4-(N-(2-prop-2-enylphenyl)anilino)phenyl]phenyl]aniline (CID 69459329) is pentan-1-amine;N-phenyl-2-prop-2-enyl-N-[4-[4-(N-(2-prop-2-enylphenyl)anilino)phenyl]phenyl]aniline.
What is the SMILES notation for pentan-1-amine;N-phenyl-2-prop-2-enyl-N-[4-[4-(N-(2-prop-2-enylphenyl)anilino)phenyl]phenyl]aniline?
The canonical SMILES for pentan-1-amine;N-phenyl-2-prop-2-enyl-N-[4-[4-(N-(2-prop-2-enylphenyl)anilino)phenyl]phenyl]aniline is C=CCc1ccccc1N(c1ccccc1)c1ccc(-c2ccc(N(c3ccccc3)c3ccccc3CC=C)cc2)cc1.CCCCCN.
What is the InChIKey of pentan-1-amine;N-phenyl-2-prop-2-enyl-N-[4-[4-(N-(2-prop-2-enylphenyl)anilino)phenyl]phenyl]aniline?
The InChIKey is CNIBKYSAENVOEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H36N2.C5H13N/c1-3-15-35-17-11-13-23-41(35)43(37-19-7-5-8-20-37)39-29-25-33(26-30-39)34-27-31-40(32-28-34)44(38-21-9-6-10-22-38)42-24-14-12-18-36(42)16-4-2;1-2-3-4-5-6/h3-14,17-32H,1-2,15-16H2;2-6H2,1H3.
What are the key properties of pentan-1-amine;N-phenyl-2-prop-2-enyl-N-[4-[4-(N-(2-prop-2-enylphenyl)anilino)phenyl]phenyl]aniline?
pentan-1-amine;N-phenyl-2-prop-2-enyl-N-[4-[4-(N-(2-prop-2-enylphenyl)anilino)phenyl]phenyl]aniline has a molecular weight of 655.93 g/mol, XLogP of 12.89, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pentan-1-amine;N-phenyl-2-prop-2-enyl-N-[4-[4-(N-(2-prop-2-enylphenyl)anilino)phenyl]phenyl]aniline is sourced from PubChem (CID 69459329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).