6-butyl-N,N-bis(3-hexyl-4-methylphenyl)naphthalen-2-amine

C40H53N — CID 130398276

IUPAC6-butyl-N,N-bis(3-hexyl-4-methylphenyl)naphthalen-2-amine
SMILESCCCCCCc1cc(N(c2ccc(C)c(CCCCCC)c2)c2ccc3cc(CCCC)ccc3c2)ccc1C
InChIInChI=1S/C40H53N/c1-6-9-12-14-17-34-28-38(24-19-31(34)4)41(39-25-20-32(5)35(29-39)18-15-13-10-7-2)40-26-23-36-27-33(16-11-8-3)21-22-37(36)30-40/h19-30H,6-18H2,1-5H3
InChIKeySVHVKGVUKDRWKB-UHFFFAOYSA-N
MW547.87 g/mol
LogP12.51
Rot. Bonds16

About 6-butyl-N,N-bis(3-hexyl-4-methylphenyl)naphthalen-2-amine

6-butyl-N,N-bis(3-hexyl-4-methylphenyl)naphthalen-2-amine (PubChem CID 130398276) has the molecular formula C40H53N and a molecular weight of 547.87 g/mol. Its IUPAC name is 6-butyl-N,N-bis(3-hexyl-4-methylphenyl)naphthalen-2-amine.

Molecular Properties

Compound Name6-butyl-N,N-bis(3-hexyl-4-methylphenyl)naphthalen-2-amine
PubChem CID130398276
Molecular FormulaC40H53N
Molecular Weight547.87 g/mol
Exact Mass547.42
IUPAC Name6-butyl-N,N-bis(3-hexyl-4-methylphenyl)naphthalen-2-amine
SMILESCCCCCCc1cc(N(c2ccc(C)c(CCCCCC)c2)c2ccc3cc(CCCC)ccc3c2)ccc1C
InChIInChI=1S/C40H53N/c1-6-9-12-14-17-34-28-38(24-19-31(34)4)41(39-25-20-32(5)35(29-39)18-15-13-10-7-2)40-26-23-36-27-33(16-11-8-3)21-22-37(36)30-40/h19-30H,6-18H2,1-5H3
InChIKeySVHVKGVUKDRWKB-UHFFFAOYSA-N
XLogP12.51
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.87
LogP ≤ 512.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-butyl-4-[4-(3-butyl-4-methylphenyl)butyl]-1-methylbenzene
CID 123599336
4-N-(6-octylnaphthalen-2-yl)-4-N-phenylbenzene-1,4-diamine
CID 176898390
1,2-dimethyl-4-octylbenzene
CID 14044616
1-N,1-N,4-N,4-N-tetrakis(4-octylphenyl)benzene-1,4-diamine
CID 59470455
4-ethyl-2-hexyl-1-methylbenzene
CID 54443410
2-ethyl-4-heptyl-1-methylbenzene
CID 58289217
1-methyl-2-[(2-methyl-5-octylphenyl)methyl]-4-octylbenzene
CID 20659544
2,4-dihexyl-1-methylbenzene;toluene
CID 173347627
1-N,4-N-bis(4-methylphenyl)-1-N,4-N-bis(4-octylphenyl)benzene-1,4-diamine
CID 58273977
2-(5-dodecyl-2-methylphenyl)ethanamine;hydrochloride
CID 173426031
4-(2-bromoethyl)-1-methyl-2-pentylbenzene
CID 23435940
2-butyl-6-propylnaphthalene
CID 58232616

Frequently Asked Questions

What is the IUPAC name of 6-butyl-N,N-bis(3-hexyl-4-methylphenyl)naphthalen-2-amine?
The IUPAC name of 6-butyl-N,N-bis(3-hexyl-4-methylphenyl)naphthalen-2-amine (CID 130398276) is 6-butyl-N,N-bis(3-hexyl-4-methylphenyl)naphthalen-2-amine.
What is the SMILES notation for 6-butyl-N,N-bis(3-hexyl-4-methylphenyl)naphthalen-2-amine?
The canonical SMILES for 6-butyl-N,N-bis(3-hexyl-4-methylphenyl)naphthalen-2-amine is CCCCCCc1cc(N(c2ccc(C)c(CCCCCC)c2)c2ccc3cc(CCCC)ccc3c2)ccc1C.
What is the InChIKey of 6-butyl-N,N-bis(3-hexyl-4-methylphenyl)naphthalen-2-amine?
The InChIKey is SVHVKGVUKDRWKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H53N/c1-6-9-12-14-17-34-28-38(24-19-31(34)4)41(39-25-20-32(5)35(29-39)18-15-13-10-7-2)40-26-23-36-27-33(16-11-8-3)21-22-37(36)30-40/h19-30H,6-18H2,1-5H3.
What are the key properties of 6-butyl-N,N-bis(3-hexyl-4-methylphenyl)naphthalen-2-amine?
6-butyl-N,N-bis(3-hexyl-4-methylphenyl)naphthalen-2-amine has a molecular weight of 547.87 g/mol, XLogP of 12.51, 16 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butyl-N,N-bis(3-hexyl-4-methylphenyl)naphthalen-2-amine is sourced from PubChem (CID 130398276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).