N,4-dibutyl-N-octylaniline

C22H39N — CID 175203597

IUPACN,4-dibutyl-N-octylaniline
SMILESCCCCCCCCN(CCCC)c1ccc(CCCC)cc1
InChIInChI=1S/C22H39N/c1-4-7-10-11-12-13-20-23(19-9-6-3)22-17-15-21(16-18-22)14-8-5-2/h15-18H,4-14,19-20H2,1-3H3
InChIKeyPQWBQDGCHCQZGP-UHFFFAOYSA-N
MW317.56 g/mol
LogP7.00
Rot. Bonds14

About N,4-dibutyl-N-octylaniline

N,4-dibutyl-N-octylaniline (PubChem CID 175203597) has the molecular formula C22H39N and a molecular weight of 317.56 g/mol. Its IUPAC name is N,4-dibutyl-N-octylaniline.

Molecular Properties

Compound NameN,4-dibutyl-N-octylaniline
PubChem CID175203597
Molecular FormulaC22H39N
Molecular Weight317.56 g/mol
Exact Mass317.31
IUPAC NameN,4-dibutyl-N-octylaniline
SMILESCCCCCCCCN(CCCC)c1ccc(CCCC)cc1
InChIInChI=1S/C22H39N/c1-4-7-10-11-12-13-20-23(19-9-6-3)22-17-15-21(16-18-22)14-8-5-2/h15-18H,4-14,19-20H2,1-3H3
InChIKeyPQWBQDGCHCQZGP-UHFFFAOYSA-N
XLogP7.00
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.56
LogP ≤ 57.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-N,1-N,4-N,4-N-tetraoctylbenzene-1,4-diamine
CID 71367267
4-N-[4-[bis[4-(dibutylamino)phenyl]methyl]phenyl]-1-N,1-N-dibutyl-4-N-(4-butylphenyl)benzene-1,4-diamine
CID 22095487
N,N-dibutyl-4-[[4-(dibutylamino)phenyl]methyl]aniline
CID 67427433
4-(aminomethyl)-N-octyl-N-propylaniline
CID 43275934
N,N-diheptyl-4-methylaniline
CID 20558578
1-N,1-N,4-N,4-N-tetrakis(4-octylphenyl)benzene-1,4-diamine
CID 59470455
1-butyl-4-nonylbenzene
CID 59545302
N,4-dibutyl-N-methylaniline
CID 118183375
4-fluoro-N,N-dioctylaniline
CID 91747748
4-N-heptyl-4-N-hexylbenzene-1,4-diamine
CID 143490838
4-[nonyl(pentyl)amino]phenol
CID 174874757
N,N-di(nonyl)aniline
CID 22637953

Frequently Asked Questions

What is the IUPAC name of N,4-dibutyl-N-octylaniline?
The IUPAC name of N,4-dibutyl-N-octylaniline (CID 175203597) is N,4-dibutyl-N-octylaniline.
What is the SMILES notation for N,4-dibutyl-N-octylaniline?
The canonical SMILES for N,4-dibutyl-N-octylaniline is CCCCCCCCN(CCCC)c1ccc(CCCC)cc1.
What is the InChIKey of N,4-dibutyl-N-octylaniline?
The InChIKey is PQWBQDGCHCQZGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39N/c1-4-7-10-11-12-13-20-23(19-9-6-3)22-17-15-21(16-18-22)14-8-5-2/h15-18H,4-14,19-20H2,1-3H3.
What are the key properties of N,4-dibutyl-N-octylaniline?
N,4-dibutyl-N-octylaniline has a molecular weight of 317.56 g/mol, XLogP of 7.00, 14 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N,4-dibutyl-N-octylaniline is sourced from PubChem (CID 175203597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).