N-(3,3-dimethylbutyl)-2-methyl-4-propan-2-yloxyaniline

C16H27NO — CID 63450883

IUPACN-(3,3-dimethylbutyl)-2-methyl-4-propan-2-yloxyaniline
SMILESCc1cc(OC(C)C)ccc1NCCC(C)(C)C
InChIInChI=1S/C16H27NO/c1-12(2)18-14-7-8-15(13(3)11-14)17-10-9-16(4,5)6/h7-8,11-12,17H,9-10H2,1-6H3
InChIKeyHHDZHXKCZQALAU-UHFFFAOYSA-N
MW249.40 g/mol
LogP4.63
Rot. Bonds5

About N-(3,3-dimethylbutyl)-2-methyl-4-propan-2-yloxyaniline

N-(3,3-dimethylbutyl)-2-methyl-4-propan-2-yloxyaniline (PubChem CID 63450883) has the molecular formula C16H27NO and a molecular weight of 249.40 g/mol. Its IUPAC name is N-(3,3-dimethylbutyl)-2-methyl-4-propan-2-yloxyaniline.

Molecular Properties

Compound NameN-(3,3-dimethylbutyl)-2-methyl-4-propan-2-yloxyaniline
PubChem CID63450883
Molecular FormulaC16H27NO
Molecular Weight249.40 g/mol
Exact Mass249.21
IUPAC NameN-(3,3-dimethylbutyl)-2-methyl-4-propan-2-yloxyaniline
SMILESCc1cc(OC(C)C)ccc1NCCC(C)(C)C
InChIInChI=1S/C16H27NO/c1-12(2)18-14-7-8-15(13(3)11-14)17-10-9-16(4,5)6/h7-8,11-12,17H,9-10H2,1-6H3
InChIKeyHHDZHXKCZQALAU-UHFFFAOYSA-N
XLogP4.63
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.40
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N'-(2,4-dimethylphenyl)-N-(4-propan-2-yloxyphenyl)ethane-1,2-diamine
CID 54805668
2-methyl-2-[(2-methyl-4-propan-2-yloxyanilino)methyl]butan-1-ol
CID 81418502
N-[(3-bromo-4-methylphenyl)methyl]-2-methyl-4-propan-2-yloxyaniline
CID 105401404
4-methoxy-N-(3-methoxy-3-methylbutyl)-2-methylaniline
CID 102975776
4-methoxy-2-methyl-N-(2-propan-2-yloxyethyl)aniline
CID 62872602
2-methyl-N-[(6-methyl-3-pyridinyl)methyl]-4-propan-2-yloxyaniline
CID 104749166
2-methyl-4-propan-2-yloxy-N-[(1,2,5-trimethylpyrrol-3-yl)methyl]aniline
CID 62474227
2-(ethylamino)-2-methyl-N-(2-methyl-4-propan-2-yloxyphenyl)propanamide
CID 62836240
N-[(4,5-dibromothiophen-2-yl)methyl]-2-methyl-4-propan-2-yloxyaniline
CID 102834532
2-methyl-N-(oxolan-2-ylmethyl)-4-propan-2-yloxyaniline
CID 82836058
2-[(2-methyl-4-propan-2-yloxyanilino)methyl]thiophen-3-amine
CID 66385982
3,3-dimethyl-N-[1-(4-propan-2-yloxyphenyl)ethyl]butan-1-amine
CID 55155806

Frequently Asked Questions

What is the IUPAC name of N-(3,3-dimethylbutyl)-2-methyl-4-propan-2-yloxyaniline?
The IUPAC name of N-(3,3-dimethylbutyl)-2-methyl-4-propan-2-yloxyaniline (CID 63450883) is N-(3,3-dimethylbutyl)-2-methyl-4-propan-2-yloxyaniline.
What is the SMILES notation for N-(3,3-dimethylbutyl)-2-methyl-4-propan-2-yloxyaniline?
The canonical SMILES for N-(3,3-dimethylbutyl)-2-methyl-4-propan-2-yloxyaniline is Cc1cc(OC(C)C)ccc1NCCC(C)(C)C.
What is the InChIKey of N-(3,3-dimethylbutyl)-2-methyl-4-propan-2-yloxyaniline?
The InChIKey is HHDZHXKCZQALAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO/c1-12(2)18-14-7-8-15(13(3)11-14)17-10-9-16(4,5)6/h7-8,11-12,17H,9-10H2,1-6H3.
What are the key properties of N-(3,3-dimethylbutyl)-2-methyl-4-propan-2-yloxyaniline?
N-(3,3-dimethylbutyl)-2-methyl-4-propan-2-yloxyaniline has a molecular weight of 249.40 g/mol, XLogP of 4.63, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,3-dimethylbutyl)-2-methyl-4-propan-2-yloxyaniline is sourced from PubChem (CID 63450883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).