N-[7-benzyl-2-(3,3-dimethylpentyl)-7-methylnonyl]-4-methoxyaniline

C31H49NO — CID 178104601

IUPACN-[7-benzyl-2-(3,3-dimethylpentyl)-7-methylnonyl]-4-methoxyaniline
SMILESCCC(C)(C)CCC(CCCCC(C)(CC)Cc1ccccc1)CNc1ccc(OC)cc1
InChIInChI=1S/C31H49NO/c1-7-30(3,4)23-21-27(25-32-28-17-19-29(33-6)20-18-28)16-12-13-22-31(5,8-2)24-26-14-10-9-11-15-26/h9-11,14-15,17-20,27,32H,7-8,12-13,16,21-25H2,1-6H3
InChIKeyBDADLAPTCFAJEZ-UHFFFAOYSA-N
MW451.74 g/mol
LogP9.16
Rot. Bonds16

About N-[7-benzyl-2-(3,3-dimethylpentyl)-7-methylnonyl]-4-methoxyaniline

N-[7-benzyl-2-(3,3-dimethylpentyl)-7-methylnonyl]-4-methoxyaniline (PubChem CID 178104601) has the molecular formula C31H49NO and a molecular weight of 451.74 g/mol. Its IUPAC name is N-[7-benzyl-2-(3,3-dimethylpentyl)-7-methylnonyl]-4-methoxyaniline.

Molecular Properties

Compound NameN-[7-benzyl-2-(3,3-dimethylpentyl)-7-methylnonyl]-4-methoxyaniline
PubChem CID178104601
Molecular FormulaC31H49NO
Molecular Weight451.74 g/mol
Exact Mass451.38
IUPAC NameN-[7-benzyl-2-(3,3-dimethylpentyl)-7-methylnonyl]-4-methoxyaniline
SMILESCCC(C)(C)CCC(CCCCC(C)(CC)Cc1ccccc1)CNc1ccc(OC)cc1
InChIInChI=1S/C31H49NO/c1-7-30(3,4)23-21-27(25-32-28-17-19-29(33-6)20-18-28)16-12-13-22-31(5,8-2)24-26-14-10-9-11-15-26/h9-11,14-15,17-20,27,32H,7-8,12-13,16,21-25H2,1-6H3
InChIKeyBDADLAPTCFAJEZ-UHFFFAOYSA-N
XLogP9.16
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.74
LogP ≤ 59.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-(4,4-dimethylhexyl)-7,7-dimethyl-8-phenyloctyl]aniline
CID 178104585
1-(6,6-dimethyloctyl)-4-methoxybenzene
CID 54371242
(2-ethyl-2-methylbutyl)benzene
CID 123641908
4-methoxy-N-(1-phenylheptan-3-yl)aniline
CID 85304689
1-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]-4-phenylbutan-2-ol
CID 22640950
3-benzyl-4-(4-methoxyphenyl)-3-methylbutanoic acid
CID 18624156
4-methoxy-N-(1-phenylhexyl)aniline
CID 43766012
1-(4-methoxyphenyl)-2-methyl-N-(3-phenylpropyl)propan-2-amine
CID 22640922
2-(4-methoxyanilino)-2-methyl-4-phenylbutan-1-ol
CID 61045480
N-(2,2-dimethylbutyl)-4-phenoxyaniline
CID 168720380
1-methoxy-4-(4-phenylbutyl)benzene
CID 15647797
2-(4-methoxyanilino)-1,1-diphenylethanol
CID 101160453

Frequently Asked Questions

What is the IUPAC name of N-[7-benzyl-2-(3,3-dimethylpentyl)-7-methylnonyl]-4-methoxyaniline?
The IUPAC name of N-[7-benzyl-2-(3,3-dimethylpentyl)-7-methylnonyl]-4-methoxyaniline (CID 178104601) is N-[7-benzyl-2-(3,3-dimethylpentyl)-7-methylnonyl]-4-methoxyaniline.
What is the SMILES notation for N-[7-benzyl-2-(3,3-dimethylpentyl)-7-methylnonyl]-4-methoxyaniline?
The canonical SMILES for N-[7-benzyl-2-(3,3-dimethylpentyl)-7-methylnonyl]-4-methoxyaniline is CCC(C)(C)CCC(CCCCC(C)(CC)Cc1ccccc1)CNc1ccc(OC)cc1.
What is the InChIKey of N-[7-benzyl-2-(3,3-dimethylpentyl)-7-methylnonyl]-4-methoxyaniline?
The InChIKey is BDADLAPTCFAJEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H49NO/c1-7-30(3,4)23-21-27(25-32-28-17-19-29(33-6)20-18-28)16-12-13-22-31(5,8-2)24-26-14-10-9-11-15-26/h9-11,14-15,17-20,27,32H,7-8,12-13,16,21-25H2,1-6H3.
What are the key properties of N-[7-benzyl-2-(3,3-dimethylpentyl)-7-methylnonyl]-4-methoxyaniline?
N-[7-benzyl-2-(3,3-dimethylpentyl)-7-methylnonyl]-4-methoxyaniline has a molecular weight of 451.74 g/mol, XLogP of 9.16, 16 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-benzyl-2-(3,3-dimethylpentyl)-7-methylnonyl]-4-methoxyaniline is sourced from PubChem (CID 178104601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).