2-methoxy-3,3-dimethyl-N-(1H-pyrrol-3-ylmethyl)butan-1-amine

C12H22N2O — CID 115686359

IUPAC2-methoxy-3,3-dimethyl-N-(1H-pyrrol-3-ylmethyl)butan-1-amine
SMILESCOC(CNCc1cc[nH]c1)C(C)(C)C
InChIInChI=1S/C12H22N2O/c1-12(2,3)11(15-4)9-14-8-10-5-6-13-7-10/h5-7,11,13-14H,8-9H2,1-4H3
InChIKeyJAXNMXRRBPNGKU-UHFFFAOYSA-N
MW210.32 g/mol
LogP2.17
Rot. Bonds5

About 2-methoxy-3,3-dimethyl-N-(1H-pyrrol-3-ylmethyl)butan-1-amine

2-methoxy-3,3-dimethyl-N-(1H-pyrrol-3-ylmethyl)butan-1-amine (PubChem CID 115686359) has the molecular formula C12H22N2O and a molecular weight of 210.32 g/mol. Its IUPAC name is 2-methoxy-3,3-dimethyl-N-(1H-pyrrol-3-ylmethyl)butan-1-amine.

Molecular Properties

Compound Name2-methoxy-3,3-dimethyl-N-(1H-pyrrol-3-ylmethyl)butan-1-amine
PubChem CID115686359
Molecular FormulaC12H22N2O
Molecular Weight210.32 g/mol
Exact Mass210.17
IUPAC Name2-methoxy-3,3-dimethyl-N-(1H-pyrrol-3-ylmethyl)butan-1-amine
SMILESCOC(CNCc1cc[nH]c1)C(C)(C)C
InChIInChI=1S/C12H22N2O/c1-12(2,3)11(15-4)9-14-8-10-5-6-13-7-10/h5-7,11,13-14H,8-9H2,1-4H3
InChIKeyJAXNMXRRBPNGKU-UHFFFAOYSA-N
XLogP2.17
TPSA37.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-(furan-3-ylmethyl)-2-methoxy-3,3-dimethylbutan-1-amine
CID 115667010
2,2-difluoro-N-(1H-pyrrol-3-ylmethyl)ethanamine
CID 115405774
3-methyl-2-[(1H-pyrrol-3-ylmethylamino)methyl]butanoic acid
CID 115250331
2-methyl-1-(1H-pyrrol-3-ylmethylamino)propan-2-ol
CID 66409643
2-cyclopropyl-N-(1H-pyrrol-3-ylmethyl)propan-1-amine
CID 115686124
N-(1H-imidazol-2-ylmethyl)-2-methoxy-3,3-dimethylbutan-1-amine
CID 115667035
2-methoxy-3,3-dimethyl-N-[(1-methylpyrrol-2-yl)methyl]butan-1-amine
CID 115667004
2-methyl-N-(1H-pyrrol-3-ylmethyl)but-3-yn-2-amine
CID 66407241
1-(1H-pyrrol-3-yl)-N-[(2,4,6-trimethoxyphenyl)methyl]methanamine
CID 71922325
(2S)-2-amino-3,3-dimethyl-N-(1H-pyrrol-3-ylmethyl)butanamide
CID 106384847
2-methyl-2-N-(1H-pyrrol-3-ylmethyl)propane-1,2-diamine
CID 115131923
2-methoxy-3,3-dimethyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]butan-1-amine
CID 115667007

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-3,3-dimethyl-N-(1H-pyrrol-3-ylmethyl)butan-1-amine?
The IUPAC name of 2-methoxy-3,3-dimethyl-N-(1H-pyrrol-3-ylmethyl)butan-1-amine (CID 115686359) is 2-methoxy-3,3-dimethyl-N-(1H-pyrrol-3-ylmethyl)butan-1-amine.
What is the SMILES notation for 2-methoxy-3,3-dimethyl-N-(1H-pyrrol-3-ylmethyl)butan-1-amine?
The canonical SMILES for 2-methoxy-3,3-dimethyl-N-(1H-pyrrol-3-ylmethyl)butan-1-amine is COC(CNCc1cc[nH]c1)C(C)(C)C.
What is the InChIKey of 2-methoxy-3,3-dimethyl-N-(1H-pyrrol-3-ylmethyl)butan-1-amine?
The InChIKey is JAXNMXRRBPNGKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O/c1-12(2,3)11(15-4)9-14-8-10-5-6-13-7-10/h5-7,11,13-14H,8-9H2,1-4H3.
What are the key properties of 2-methoxy-3,3-dimethyl-N-(1H-pyrrol-3-ylmethyl)butan-1-amine?
2-methoxy-3,3-dimethyl-N-(1H-pyrrol-3-ylmethyl)butan-1-amine has a molecular weight of 210.32 g/mol, XLogP of 2.17, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-3,3-dimethyl-N-(1H-pyrrol-3-ylmethyl)butan-1-amine is sourced from PubChem (CID 115686359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).