3-methoxy-4-[(2,4,4-trimethylpentan-2-ylamino)methyl]aniline

C16H28N2O — CID 107208352

IUPAC3-methoxy-4-[(2,4,4-trimethylpentan-2-ylamino)methyl]aniline
SMILESCOc1cc(N)ccc1CNC(C)(C)CC(C)(C)C
InChIInChI=1S/C16H28N2O/c1-15(2,3)11-16(4,5)18-10-12-7-8-13(17)9-14(12)19-6/h7-9,18H,10-11,17H2,1-6H3
InChIKeyKTKAWDMUGSUNTL-UHFFFAOYSA-N
MW264.41 g/mol
LogP3.58
Rot. Bonds5

About 3-methoxy-4-[(2,4,4-trimethylpentan-2-ylamino)methyl]aniline

3-methoxy-4-[(2,4,4-trimethylpentan-2-ylamino)methyl]aniline (PubChem CID 107208352) has the molecular formula C16H28N2O and a molecular weight of 264.41 g/mol. Its IUPAC name is 3-methoxy-4-[(2,4,4-trimethylpentan-2-ylamino)methyl]aniline.

Molecular Properties

Compound Name3-methoxy-4-[(2,4,4-trimethylpentan-2-ylamino)methyl]aniline
PubChem CID107208352
Molecular FormulaC16H28N2O
Molecular Weight264.41 g/mol
Exact Mass264.22
IUPAC Name3-methoxy-4-[(2,4,4-trimethylpentan-2-ylamino)methyl]aniline
SMILESCOc1cc(N)ccc1CNC(C)(C)CC(C)(C)C
InChIInChI=1S/C16H28N2O/c1-15(2,3)11-16(4,5)18-10-12-7-8-13(17)9-14(12)19-6/h7-9,18H,10-11,17H2,1-6H3
InChIKeyKTKAWDMUGSUNTL-UHFFFAOYSA-N
XLogP3.58
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.41
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-2-[(2,4,4-trimethylpentan-2-ylamino)methyl]aniline
CID 79712891
3-methoxy-4-[(2,2,3,3-tetrafluoropropylamino)methyl]aniline
CID 106293675
3-methoxy-4-[(2-methoxypropylamino)methyl]aniline
CID 107208570
3-methoxy-4-[[(1-methylcyclobutyl)amino]methyl]aniline
CID 107208544
N-[(4-amino-2-methoxyphenyl)methyl]-N',N'-diethylethane-1,2-diamine
CID 155674929
N-[(4-amino-2-methoxyphenyl)methyl]-2-(4-aminophenyl)acetamide
CID 143586578
N-[(3,5-dichloro-2-methoxyphenyl)methyl]-2,4,4-trimethylpentan-2-amine
CID 4722977
N-[(2-ethoxyphenyl)methyl]-2,4,4-trimethylpentan-2-amine
CID 2242368
N-[(5-bromo-2-ethoxy-3-methoxyphenyl)methyl]-2,4,4-trimethylpentan-2-amine
CID 17158456
4-benzyl-3-methoxyaniline
CID 22599955
N-[(4-methoxyphenyl)methyl]-2,4,4-trimethylpentan-2-amine;hydrochloride
CID 17331447
2-[2-[(2,4,4-trimethylpentan-2-ylamino)methyl]phenoxy]acetamide
CID 6459149

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-[(2,4,4-trimethylpentan-2-ylamino)methyl]aniline?
The IUPAC name of 3-methoxy-4-[(2,4,4-trimethylpentan-2-ylamino)methyl]aniline (CID 107208352) is 3-methoxy-4-[(2,4,4-trimethylpentan-2-ylamino)methyl]aniline.
What is the SMILES notation for 3-methoxy-4-[(2,4,4-trimethylpentan-2-ylamino)methyl]aniline?
The canonical SMILES for 3-methoxy-4-[(2,4,4-trimethylpentan-2-ylamino)methyl]aniline is COc1cc(N)ccc1CNC(C)(C)CC(C)(C)C.
What is the InChIKey of 3-methoxy-4-[(2,4,4-trimethylpentan-2-ylamino)methyl]aniline?
The InChIKey is KTKAWDMUGSUNTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O/c1-15(2,3)11-16(4,5)18-10-12-7-8-13(17)9-14(12)19-6/h7-9,18H,10-11,17H2,1-6H3.
What are the key properties of 3-methoxy-4-[(2,4,4-trimethylpentan-2-ylamino)methyl]aniline?
3-methoxy-4-[(2,4,4-trimethylpentan-2-ylamino)methyl]aniline has a molecular weight of 264.41 g/mol, XLogP of 3.58, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-[(2,4,4-trimethylpentan-2-ylamino)methyl]aniline is sourced from PubChem (CID 107208352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).