1-N,4-N-dibutyl-4-N-phenylbenzene-1,4-diamine

C20H28N2 — CID 57159052

IUPAC1-N,4-N-dibutyl-4-N-phenylbenzene-1,4-diamine
SMILESCCCCNc1ccc(N(CCCC)c2ccccc2)cc1
InChIInChI=1S/C20H28N2/c1-3-5-16-21-18-12-14-20(15-13-18)22(17-6-4-2)19-10-8-7-9-11-19/h7-15,21H,3-6,16-17H2,1-2H3
InChIKeyXMKCLHMBTHIDFX-UHFFFAOYSA-N
MW296.46 g/mol
LogP5.84
Rot. Bonds9

About 1-N,4-N-dibutyl-4-N-phenylbenzene-1,4-diamine

1-N,4-N-dibutyl-4-N-phenylbenzene-1,4-diamine (PubChem CID 57159052) has the molecular formula C20H28N2 and a molecular weight of 296.46 g/mol. Its IUPAC name is 1-N,4-N-dibutyl-4-N-phenylbenzene-1,4-diamine.

Molecular Properties

Compound Name1-N,4-N-dibutyl-4-N-phenylbenzene-1,4-diamine
PubChem CID57159052
Molecular FormulaC20H28N2
Molecular Weight296.46 g/mol
Exact Mass296.23
IUPAC Name1-N,4-N-dibutyl-4-N-phenylbenzene-1,4-diamine
SMILESCCCCNc1ccc(N(CCCC)c2ccccc2)cc1
InChIInChI=1S/C20H28N2/c1-3-5-16-21-18-12-14-20(15-13-18)22(17-6-4-2)19-10-8-7-9-11-19/h7-15,21H,3-6,16-17H2,1-2H3
InChIKeyXMKCLHMBTHIDFX-UHFFFAOYSA-N
XLogP5.84
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.46
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-N-butyl-1-N-ethyl-4-N-phenylbenzene-1,4-diamine
CID 67184223
N-butyl-N-phenylaniline;hydrobromide
CID 70419495
5-N-butyl-5-N-phenyl-3-N-propylpyridine-3,5-diamine
CID 104534905
1-N-butyl-4-N,4-N-dimethylbenzene-1,4-diamine
CID 18322589
butane;N-octyl-N-phenylaniline
CID 175431375
1-N-butyl-4-N-[4-[4-(butylamino)-N-[4-(dibutylamino)phenyl]anilino]phenyl]benzene-1,4-diamine
CID 139438578
1-N-butyl-4-methyl-1-N-phenylbenzene-1,3-diamine
CID 64584977
N-butyl-4-phenoxyaniline
CID 4712110
N-nonadecylaniline
CID 54509054
4-(4-benzylphenyl)-N-phenylaniline;N-butyl-4-[4-(N-butylanilino)phenyl]-N-phenylaniline;ethane;pentane
CID 161074817
4-[(1S)-1-aminoethyl]-N-butyl-N-phenylaniline
CID 78996712
N-heptylaniline;hydrate
CID 174886464

Frequently Asked Questions

What is the IUPAC name of 1-N,4-N-dibutyl-4-N-phenylbenzene-1,4-diamine?
The IUPAC name of 1-N,4-N-dibutyl-4-N-phenylbenzene-1,4-diamine (CID 57159052) is 1-N,4-N-dibutyl-4-N-phenylbenzene-1,4-diamine.
What is the SMILES notation for 1-N,4-N-dibutyl-4-N-phenylbenzene-1,4-diamine?
The canonical SMILES for 1-N,4-N-dibutyl-4-N-phenylbenzene-1,4-diamine is CCCCNc1ccc(N(CCCC)c2ccccc2)cc1.
What is the InChIKey of 1-N,4-N-dibutyl-4-N-phenylbenzene-1,4-diamine?
The InChIKey is XMKCLHMBTHIDFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2/c1-3-5-16-21-18-12-14-20(15-13-18)22(17-6-4-2)19-10-8-7-9-11-19/h7-15,21H,3-6,16-17H2,1-2H3.
What are the key properties of 1-N,4-N-dibutyl-4-N-phenylbenzene-1,4-diamine?
1-N,4-N-dibutyl-4-N-phenylbenzene-1,4-diamine has a molecular weight of 296.46 g/mol, XLogP of 5.84, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,4-N-dibutyl-4-N-phenylbenzene-1,4-diamine is sourced from PubChem (CID 57159052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).