3-[[bis(3-methylbutyl)amino]methyl]-4-methoxyaniline

C18H32N2O — CID 107869299

IUPAC3-[[bis(3-methylbutyl)amino]methyl]-4-methoxyaniline
SMILESCOc1ccc(N)cc1CN(CCC(C)C)CCC(C)C
InChIInChI=1S/C18H32N2O/c1-14(2)8-10-20(11-9-15(3)4)13-16-12-17(19)6-7-18(16)21-5/h6-7,12,14-15H,8-11,13,19H2,1-5H3
InChIKeyGAVZLGWQAYCGBP-UHFFFAOYSA-N
MW292.47 g/mol
LogP4.17
Rot. Bonds9

About 3-[[bis(3-methylbutyl)amino]methyl]-4-methoxyaniline

3-[[bis(3-methylbutyl)amino]methyl]-4-methoxyaniline (PubChem CID 107869299) has the molecular formula C18H32N2O and a molecular weight of 292.47 g/mol. Its IUPAC name is 3-[[bis(3-methylbutyl)amino]methyl]-4-methoxyaniline.

Molecular Properties

Compound Name3-[[bis(3-methylbutyl)amino]methyl]-4-methoxyaniline
PubChem CID107869299
Molecular FormulaC18H32N2O
Molecular Weight292.47 g/mol
Exact Mass292.25
IUPAC Name3-[[bis(3-methylbutyl)amino]methyl]-4-methoxyaniline
SMILESCOc1ccc(N)cc1CN(CCC(C)C)CCC(C)C
InChIInChI=1S/C18H32N2O/c1-14(2)8-10-20(11-9-15(3)4)13-16-12-17(19)6-7-18(16)21-5/h6-7,12,14-15H,8-11,13,19H2,1-5H3
InChIKeyGAVZLGWQAYCGBP-UHFFFAOYSA-N
XLogP4.17
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.47
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(5-bromo-2-methoxyphenyl)methyl]-3-methyl-N-(3-methylbutyl)butan-1-amine
CID 107870844
2-[[bis(3-methylbutyl)amino]methyl]-5-chloroaniline
CID 107869294
2-methoxy-5-[[methyl(3-methylbutyl)amino]methyl]aniline
CID 61425653
3-(2-amino-2-methylpropyl)-4-methoxyaniline
CID 84665627
4-methoxy-3-(methylaminomethyl)aniline
CID 21415904
N-[[5-(1-aminoethyl)-2-methoxyphenyl]methyl]-N-ethyl-2-methylpropan-1-amine
CID 60861216
3-[[benzyl(methyl)amino]methyl]-4-methoxyaniline
CID 43247150
1-[(5-amino-2-methoxyphenyl)methyl-methylamino]-2-methylpropan-2-ol
CID 79384257
2-[(5-amino-2-methoxyphenyl)methyl-cyclopropylamino]ethanol
CID 54995976
2-[(5-amino-2-methoxyphenyl)methyl-methylamino]acetamide
CID 43373789
3-[[cyclopropyl(ethyl)amino]methyl]-4-methoxyaniline
CID 43263758
4-[(5-amino-2-methoxyphenyl)methyl-methylamino]phenol
CID 107733778

Frequently Asked Questions

What is the IUPAC name of 3-[[bis(3-methylbutyl)amino]methyl]-4-methoxyaniline?
The IUPAC name of 3-[[bis(3-methylbutyl)amino]methyl]-4-methoxyaniline (CID 107869299) is 3-[[bis(3-methylbutyl)amino]methyl]-4-methoxyaniline.
What is the SMILES notation for 3-[[bis(3-methylbutyl)amino]methyl]-4-methoxyaniline?
The canonical SMILES for 3-[[bis(3-methylbutyl)amino]methyl]-4-methoxyaniline is COc1ccc(N)cc1CN(CCC(C)C)CCC(C)C.
What is the InChIKey of 3-[[bis(3-methylbutyl)amino]methyl]-4-methoxyaniline?
The InChIKey is GAVZLGWQAYCGBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N2O/c1-14(2)8-10-20(11-9-15(3)4)13-16-12-17(19)6-7-18(16)21-5/h6-7,12,14-15H,8-11,13,19H2,1-5H3.
What are the key properties of 3-[[bis(3-methylbutyl)amino]methyl]-4-methoxyaniline?
3-[[bis(3-methylbutyl)amino]methyl]-4-methoxyaniline has a molecular weight of 292.47 g/mol, XLogP of 4.17, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[bis(3-methylbutyl)amino]methyl]-4-methoxyaniline is sourced from PubChem (CID 107869299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).