N,N-dibutyl-4-[[4-(dibutylamino)phenyl]methyl]aniline

C29H46N2 — CID 67427433

IUPACN,N-dibutyl-4-[[4-(dibutylamino)phenyl]methyl]aniline
SMILESCCCCN(CCCC)c1ccc(Cc2ccc(N(CCCC)CCCC)cc2)cc1
InChIInChI=1S/C29H46N2/c1-5-9-21-30(22-10-6-2)28-17-13-26(14-18-28)25-27-15-19-29(20-16-27)31(23-11-7-3)24-12-8-4/h13-20H,5-12,21-25H2,1-4H3
InChIKeyFQDOXHIOXBSBDS-UHFFFAOYSA-N
MW422.70 g/mol
LogP8.09
Rot. Bonds16

About N,N-dibutyl-4-[[4-(dibutylamino)phenyl]methyl]aniline

N,N-dibutyl-4-[[4-(dibutylamino)phenyl]methyl]aniline (PubChem CID 67427433) has the molecular formula C29H46N2 and a molecular weight of 422.70 g/mol. Its IUPAC name is N,N-dibutyl-4-[[4-(dibutylamino)phenyl]methyl]aniline.

Molecular Properties

Compound NameN,N-dibutyl-4-[[4-(dibutylamino)phenyl]methyl]aniline
PubChem CID67427433
Molecular FormulaC29H46N2
Molecular Weight422.70 g/mol
Exact Mass422.37
IUPAC NameN,N-dibutyl-4-[[4-(dibutylamino)phenyl]methyl]aniline
SMILESCCCCN(CCCC)c1ccc(Cc2ccc(N(CCCC)CCCC)cc2)cc1
InChIInChI=1S/C29H46N2/c1-5-9-21-30(22-10-6-2)28-17-13-26(14-18-28)25-27-15-19-29(20-16-27)31(23-11-7-3)24-12-8-4/h13-20H,5-12,21-25H2,1-4H3
InChIKeyFQDOXHIOXBSBDS-UHFFFAOYSA-N
XLogP8.09
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.70
LogP ≤ 58.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}

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Related Compounds

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N,N-dibutyl-4-phosphanylaniline
CID 175417850
N,N-dibutyl-4-fluoroaniline
CID 15399711
4-(dibutylamino)benzaldehyde
CID 605391
N,N-dibutyl-4-(butylaminomethyl)aniline
CID 134517429
4-N-[4-[bis[4-(dibutylamino)phenyl]methyl]phenyl]-1-N,1-N-dibutyl-4-N-(4-butylphenyl)benzene-1,4-diamine
CID 22095487
[4-(dibutylamino)phenyl]boronic acid
CID 130141719
4-[4-(dibutylamino)phenyl]aniline
CID 174369648
4-(aminomethyl)-N-octyl-N-propylaniline
CID 43275934
1-N,1-N,4-N,4-N-tetrapropylbenzene-1,4-diamine
CID 70004923
N,N-diheptyl-4-methylaniline
CID 20558578

Frequently Asked Questions

What is the IUPAC name of N,N-dibutyl-4-[[4-(dibutylamino)phenyl]methyl]aniline?
The IUPAC name of N,N-dibutyl-4-[[4-(dibutylamino)phenyl]methyl]aniline (CID 67427433) is N,N-dibutyl-4-[[4-(dibutylamino)phenyl]methyl]aniline.
What is the SMILES notation for N,N-dibutyl-4-[[4-(dibutylamino)phenyl]methyl]aniline?
The canonical SMILES for N,N-dibutyl-4-[[4-(dibutylamino)phenyl]methyl]aniline is CCCCN(CCCC)c1ccc(Cc2ccc(N(CCCC)CCCC)cc2)cc1.
What is the InChIKey of N,N-dibutyl-4-[[4-(dibutylamino)phenyl]methyl]aniline?
The InChIKey is FQDOXHIOXBSBDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H46N2/c1-5-9-21-30(22-10-6-2)28-17-13-26(14-18-28)25-27-15-19-29(20-16-27)31(23-11-7-3)24-12-8-4/h13-20H,5-12,21-25H2,1-4H3.
What are the key properties of N,N-dibutyl-4-[[4-(dibutylamino)phenyl]methyl]aniline?
N,N-dibutyl-4-[[4-(dibutylamino)phenyl]methyl]aniline has a molecular weight of 422.70 g/mol, XLogP of 8.09, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibutyl-4-[[4-(dibutylamino)phenyl]methyl]aniline is sourced from PubChem (CID 67427433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).