N-[[3-(3,3-dimethylbutoxy)-4-methoxyphenyl]methyl]propan-2-amine

C17H29NO2 — CID 61481181

IUPACN-[[3-(3,3-dimethylbutoxy)-4-methoxyphenyl]methyl]propan-2-amine
SMILESCOc1ccc(CNC(C)C)cc1OCCC(C)(C)C
InChIInChI=1S/C17H29NO2/c1-13(2)18-12-14-7-8-15(19-6)16(11-14)20-10-9-17(3,4)5/h7-8,11,13,18H,9-10,12H2,1-6H3
InChIKeyHRHXAKOUVFUFGG-UHFFFAOYSA-N
MW279.42 g/mol
LogP4.01
Rot. Bonds7

About N-[[3-(3,3-dimethylbutoxy)-4-methoxyphenyl]methyl]propan-2-amine

N-[[3-(3,3-dimethylbutoxy)-4-methoxyphenyl]methyl]propan-2-amine (PubChem CID 61481181) has the molecular formula C17H29NO2 and a molecular weight of 279.42 g/mol. Its IUPAC name is N-[[3-(3,3-dimethylbutoxy)-4-methoxyphenyl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[3-(3,3-dimethylbutoxy)-4-methoxyphenyl]methyl]propan-2-amine
PubChem CID61481181
Molecular FormulaC17H29NO2
Molecular Weight279.42 g/mol
Exact Mass279.22
IUPAC NameN-[[3-(3,3-dimethylbutoxy)-4-methoxyphenyl]methyl]propan-2-amine
SMILESCOc1ccc(CNC(C)C)cc1OCCC(C)(C)C
InChIInChI=1S/C17H29NO2/c1-13(2)18-12-14-7-8-15(19-6)16(11-14)20-10-9-17(3,4)5/h7-8,11,13,18H,9-10,12H2,1-6H3
InChIKeyHRHXAKOUVFUFGG-UHFFFAOYSA-N
XLogP4.01
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.42
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[4-methoxy-3-(2-methoxyethoxy)phenyl]methyl]propan-2-amine
CID 39356684
N-[[4-(3,3-dimethylbutoxy)-3-methoxyphenyl]methyl]-2-methylpropan-1-amine
CID 63484932
[3-(3,3-dimethylbutoxy)-4-methoxyphenyl]methanol
CID 54958038
N-[[3-methoxy-4-(3-methoxypropoxy)phenyl]methyl]propan-2-amine
CID 54935357
2-[3-(3,3-dimethylbutoxy)-4-methoxyphenyl]ethanamine
CID 54958248
N-[[3-(2-bromoprop-2-enoxy)-4-methoxyphenyl]methyl]propan-2-amine
CID 60881885
N-[[4-(2-ethylsulfonylethoxy)-3-methoxyphenyl]methyl]propan-2-amine
CID 43807428
N-[(4-hept-6-enoxy-3-methoxyphenyl)methyl]propan-2-amine
CID 107006062
N-[(3-methoxy-4-prop-2-ynoxyphenyl)methyl]propan-2-amine
CID 60882435
N-[[3-ethoxy-4-(3-methylbutoxy)phenyl]methyl]propan-2-amine
CID 43278195
N-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]propan-2-amine
CID 17156148
N-[[4-methoxy-3-[(5-methyl-1,3,4-oxadiazol-2-yl)methoxy]phenyl]methyl]propan-2-amine
CID 60880953

Frequently Asked Questions

What is the IUPAC name of N-[[3-(3,3-dimethylbutoxy)-4-methoxyphenyl]methyl]propan-2-amine?
The IUPAC name of N-[[3-(3,3-dimethylbutoxy)-4-methoxyphenyl]methyl]propan-2-amine (CID 61481181) is N-[[3-(3,3-dimethylbutoxy)-4-methoxyphenyl]methyl]propan-2-amine.
What is the SMILES notation for N-[[3-(3,3-dimethylbutoxy)-4-methoxyphenyl]methyl]propan-2-amine?
The canonical SMILES for N-[[3-(3,3-dimethylbutoxy)-4-methoxyphenyl]methyl]propan-2-amine is COc1ccc(CNC(C)C)cc1OCCC(C)(C)C.
What is the InChIKey of N-[[3-(3,3-dimethylbutoxy)-4-methoxyphenyl]methyl]propan-2-amine?
The InChIKey is HRHXAKOUVFUFGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO2/c1-13(2)18-12-14-7-8-15(19-6)16(11-14)20-10-9-17(3,4)5/h7-8,11,13,18H,9-10,12H2,1-6H3.
What are the key properties of N-[[3-(3,3-dimethylbutoxy)-4-methoxyphenyl]methyl]propan-2-amine?
N-[[3-(3,3-dimethylbutoxy)-4-methoxyphenyl]methyl]propan-2-amine has a molecular weight of 279.42 g/mol, XLogP of 4.01, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(3,3-dimethylbutoxy)-4-methoxyphenyl]methyl]propan-2-amine is sourced from PubChem (CID 61481181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).