1-N-[4-[bis(1-butoxyethyl)amino]phenyl]-2-methyl-4-N,4-N-dipentylbenzene-1,4-diamine

C35H59N3O2 — CID 139625839

IUPAC1-N-[4-[bis(1-butoxyethyl)amino]phenyl]-2-methyl-4-N,4-N-dipentylbenzene-1,4-diamine
SMILESCCCCCN(CCCCC)c1ccc(Nc2ccc(N(C(C)OCCCC)C(C)OCCCC)cc2)c(C)c1
InChIInChI=1S/C35H59N3O2/c1-8-12-16-24-37(25-17-13-9-2)34-22-23-35(29(5)28-34)36-32-18-20-33(21-19-32)38(30(6)39-26-14-10-3)31(7)40-27-15-11-4/h18-23,28,30-31,36H,8-17,24-27H2,1-7H3
InChIKeyQYMAWLVFPUQLLT-UHFFFAOYSA-N
MW553.88 g/mol
LogP10.06
Rot. Bonds22

About 1-N-[4-[bis(1-butoxyethyl)amino]phenyl]-2-methyl-4-N,4-N-dipentylbenzene-1,4-diamine

1-N-[4-[bis(1-butoxyethyl)amino]phenyl]-2-methyl-4-N,4-N-dipentylbenzene-1,4-diamine (PubChem CID 139625839) has the molecular formula C35H59N3O2 and a molecular weight of 553.88 g/mol. Its IUPAC name is 1-N-[4-[bis(1-butoxyethyl)amino]phenyl]-2-methyl-4-N,4-N-dipentylbenzene-1,4-diamine.

Molecular Properties

Compound Name1-N-[4-[bis(1-butoxyethyl)amino]phenyl]-2-methyl-4-N,4-N-dipentylbenzene-1,4-diamine
PubChem CID139625839
Molecular FormulaC35H59N3O2
Molecular Weight553.88 g/mol
Exact Mass553.46
IUPAC Name1-N-[4-[bis(1-butoxyethyl)amino]phenyl]-2-methyl-4-N,4-N-dipentylbenzene-1,4-diamine
SMILESCCCCCN(CCCCC)c1ccc(Nc2ccc(N(C(C)OCCCC)C(C)OCCCC)cc2)c(C)c1
InChIInChI=1S/C35H59N3O2/c1-8-12-16-24-37(25-17-13-9-2)34-22-23-35(29(5)28-34)36-32-18-20-33(21-19-32)38(30(6)39-26-14-10-3)31(7)40-27-15-11-4/h18-23,28,30-31,36H,8-17,24-27H2,1-7H3
InChIKeyQYMAWLVFPUQLLT-UHFFFAOYSA-N
XLogP10.06
TPSA36.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds22
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.88
LogP ≤ 510.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2,3-diamino-4-[4-(dipentylamino)anilino]-6-methylphenol
CID 88913425
2-[2-(4-anilino-3-methylphenoxy)-4-(dibutylamino)benzoyl]benzoic acid
CID 11071702
1-N,1-N,4-N,4-N-tetraoctylbenzene-1,4-diamine
CID 71367267
1-N-butyl-4-N-[4-[4-(butylamino)-N-[4-(dibutylamino)phenyl]anilino]phenyl]benzene-1,4-diamine
CID 139438578
ethane;4-methyl-N,N-dipentylaniline
CID 144729542
N,N-diheptyl-4-methylaniline
CID 20558578
6-N-(4-butoxyphenyl)-4-N-(2,4-dimethylphenyl)pyrimidine-4,5,6-triamine
CID 19142974
2'-anilino-6'-(dioctylamino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 14366034
4-fluoro-N,N-dioctylaniline
CID 91747748
N,N-dibutyl-4-[[4-(dimethylamino)phenyl]-methoxymethyl]-3-methylaniline
CID 18998076
N-[5-(dibutylamino)-2-methylphenyl]acetamide
CID 148976423
2-bromo-4-N,4-N-dihexylbenzene-1,4-diamine
CID 150613789

Frequently Asked Questions

What is the IUPAC name of 1-N-[4-[bis(1-butoxyethyl)amino]phenyl]-2-methyl-4-N,4-N-dipentylbenzene-1,4-diamine?
The IUPAC name of 1-N-[4-[bis(1-butoxyethyl)amino]phenyl]-2-methyl-4-N,4-N-dipentylbenzene-1,4-diamine (CID 139625839) is 1-N-[4-[bis(1-butoxyethyl)amino]phenyl]-2-methyl-4-N,4-N-dipentylbenzene-1,4-diamine.
What is the SMILES notation for 1-N-[4-[bis(1-butoxyethyl)amino]phenyl]-2-methyl-4-N,4-N-dipentylbenzene-1,4-diamine?
The canonical SMILES for 1-N-[4-[bis(1-butoxyethyl)amino]phenyl]-2-methyl-4-N,4-N-dipentylbenzene-1,4-diamine is CCCCCN(CCCCC)c1ccc(Nc2ccc(N(C(C)OCCCC)C(C)OCCCC)cc2)c(C)c1.
What is the InChIKey of 1-N-[4-[bis(1-butoxyethyl)amino]phenyl]-2-methyl-4-N,4-N-dipentylbenzene-1,4-diamine?
The InChIKey is QYMAWLVFPUQLLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H59N3O2/c1-8-12-16-24-37(25-17-13-9-2)34-22-23-35(29(5)28-34)36-32-18-20-33(21-19-32)38(30(6)39-26-14-10-3)31(7)40-27-15-11-4/h18-23,28,30-31,36H,8-17,24-27H2,1-7H3.
What are the key properties of 1-N-[4-[bis(1-butoxyethyl)amino]phenyl]-2-methyl-4-N,4-N-dipentylbenzene-1,4-diamine?
1-N-[4-[bis(1-butoxyethyl)amino]phenyl]-2-methyl-4-N,4-N-dipentylbenzene-1,4-diamine has a molecular weight of 553.88 g/mol, XLogP of 10.06, 22 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[4-[bis(1-butoxyethyl)amino]phenyl]-2-methyl-4-N,4-N-dipentylbenzene-1,4-diamine is sourced from PubChem (CID 139625839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).