1-N-butyl-4-N-[4-[4-(butylamino)-N-[4-(dibutylamino)phenyl]anilino]phenyl]benzene-1,4-diamine

C40H55N5 — CID 139438578

IUPAC1-N-butyl-4-N-[4-[4-(butylamino)-N-[4-(dibutylamino)phenyl]anilino]phenyl]benzene-1,4-diamine
SMILESCCCCNc1ccc(Nc2ccc(N(c3ccc(NCCCC)cc3)c3ccc(N(CCCC)CCCC)cc3)cc2)cc1
InChIInChI=1S/C40H55N5/c1-5-9-29-41-33-13-15-35(16-14-33)43-36-19-23-39(24-20-36)45(38-21-17-34(18-22-38)42-30-10-6-2)40-27-25-37(26-28-40)44(31-11-7-3)32-12-8-4/h13-28,41-43H,5-12,29-32H2,1-4H3
InChIKeyNIOROUAWNFTPEN-UHFFFAOYSA-N
MW605.92 g/mol
LogP11.73
Rot. Bonds20

About 1-N-butyl-4-N-[4-[4-(butylamino)-N-[4-(dibutylamino)phenyl]anilino]phenyl]benzene-1,4-diamine

1-N-butyl-4-N-[4-[4-(butylamino)-N-[4-(dibutylamino)phenyl]anilino]phenyl]benzene-1,4-diamine (PubChem CID 139438578) has the molecular formula C40H55N5 and a molecular weight of 605.92 g/mol. Its IUPAC name is 1-N-butyl-4-N-[4-[4-(butylamino)-N-[4-(dibutylamino)phenyl]anilino]phenyl]benzene-1,4-diamine.

Molecular Properties

Compound Name1-N-butyl-4-N-[4-[4-(butylamino)-N-[4-(dibutylamino)phenyl]anilino]phenyl]benzene-1,4-diamine
PubChem CID139438578
Molecular FormulaC40H55N5
Molecular Weight605.92 g/mol
Exact Mass605.45
IUPAC Name1-N-butyl-4-N-[4-[4-(butylamino)-N-[4-(dibutylamino)phenyl]anilino]phenyl]benzene-1,4-diamine
SMILESCCCCNc1ccc(Nc2ccc(N(c3ccc(NCCCC)cc3)c3ccc(N(CCCC)CCCC)cc3)cc2)cc1
InChIInChI=1S/C40H55N5/c1-5-9-29-41-33-13-15-35(16-14-33)43-36-19-23-39(24-20-36)45(38-21-17-34(18-22-38)42-30-10-6-2)40-27-25-37(26-28-40)44(31-11-7-3)32-12-8-4/h13-28,41-43H,5-12,29-32H2,1-4H3
InChIKeyNIOROUAWNFTPEN-UHFFFAOYSA-N
XLogP11.73
TPSA42.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.92
LogP ≤ 511.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_NH_alk_B(3)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-N-butyl-4-N,4-N-dimethylbenzene-1,4-diamine
CID 18322589
1-N,4-N-dibutyl-4-N-phenylbenzene-1,4-diamine
CID 57159052
1-N,1-N-dibutyl-4-N,4-N-bis[4-[butyl(4,4,4-trifluorobutyl)amino]phenyl]benzene-1,4-diamine
CID 58480980
N,N-dibutyl-4-fluoroaniline
CID 15399711
4-N-butyl-4-N-(3-chloropropyl)-1-N-iodobenzene-1,4-diamine
CID 142213153
1-N-phenyl-4-N,4-N-dipropylbenzene-1,4-diamine
CID 18669796
N,N-dibutyl-4-(butylaminomethyl)aniline
CID 134517429
1-N,1-N,4-N,4-N-tetraoctylbenzene-1,4-diamine
CID 71367267
bis(4-N-[4-[4-(dioctylamino)-N-[4-(dioctylamino)phenyl]anilino]phenyl]-4-N-[4-(dioctylamino)phenyl]-1-N,1-N-dioctylbenzene-1,4-diamine);fluoroboronic acid
CID 173423264
tris[4-(dibutylamino)phenyl]azanium hexafluorophosphate
CID 172867632
N,N-dibutyl-4-phosphanylaniline
CID 175417850
N,N-dibutyl-4-[[4-(dibutylamino)phenyl]methyl]aniline
CID 67427433

Frequently Asked Questions

What is the IUPAC name of 1-N-butyl-4-N-[4-[4-(butylamino)-N-[4-(dibutylamino)phenyl]anilino]phenyl]benzene-1,4-diamine?
The IUPAC name of 1-N-butyl-4-N-[4-[4-(butylamino)-N-[4-(dibutylamino)phenyl]anilino]phenyl]benzene-1,4-diamine (CID 139438578) is 1-N-butyl-4-N-[4-[4-(butylamino)-N-[4-(dibutylamino)phenyl]anilino]phenyl]benzene-1,4-diamine.
What is the SMILES notation for 1-N-butyl-4-N-[4-[4-(butylamino)-N-[4-(dibutylamino)phenyl]anilino]phenyl]benzene-1,4-diamine?
The canonical SMILES for 1-N-butyl-4-N-[4-[4-(butylamino)-N-[4-(dibutylamino)phenyl]anilino]phenyl]benzene-1,4-diamine is CCCCNc1ccc(Nc2ccc(N(c3ccc(NCCCC)cc3)c3ccc(N(CCCC)CCCC)cc3)cc2)cc1.
What is the InChIKey of 1-N-butyl-4-N-[4-[4-(butylamino)-N-[4-(dibutylamino)phenyl]anilino]phenyl]benzene-1,4-diamine?
The InChIKey is NIOROUAWNFTPEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H55N5/c1-5-9-29-41-33-13-15-35(16-14-33)43-36-19-23-39(24-20-36)45(38-21-17-34(18-22-38)42-30-10-6-2)40-27-25-37(26-28-40)44(31-11-7-3)32-12-8-4/h13-28,41-43H,5-12,29-32H2,1-4H3.
What are the key properties of 1-N-butyl-4-N-[4-[4-(butylamino)-N-[4-(dibutylamino)phenyl]anilino]phenyl]benzene-1,4-diamine?
1-N-butyl-4-N-[4-[4-(butylamino)-N-[4-(dibutylamino)phenyl]anilino]phenyl]benzene-1,4-diamine has a molecular weight of 605.92 g/mol, XLogP of 11.73, 20 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-butyl-4-N-[4-[4-(butylamino)-N-[4-(dibutylamino)phenyl]anilino]phenyl]benzene-1,4-diamine is sourced from PubChem (CID 139438578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).