1-cyclobutyl-N-methylmethanamine;formic acid;1-methoxy-4-methylbenzene;pyrrolidin-3-ol

C19H34N2O4 — CID 176952176

IUPAC1-cyclobutyl-N-methylmethanamine;formic acid;1-methoxy-4-methylbenzene;pyrrolidin-3-ol
SMILESCNCC1CCC1.COc1ccc(C)cc1.O=CO.OC1CCNC1
InChIInChI=1S/C8H10O.C6H13N.C4H9NO.CH2O2/c1-7-3-5-8(9-2)6-4-7;1-7-5-6-3-2-4-6;6-4-1-2-5-3-4;2-1-3/h3-6H,1-2H3;6-7H,2-5H2,1H3;4-6H,1-3H2;1H,(H,2,3)
InChIKeyTYRLCIRJVVGYBY-UHFFFAOYSA-N
MW354.49 g/mol
LogP2.05
Rot. Bonds3

About 1-cyclobutyl-N-methylmethanamine;formic acid;1-methoxy-4-methylbenzene;pyrrolidin-3-ol

1-cyclobutyl-N-methylmethanamine;formic acid;1-methoxy-4-methylbenzene;pyrrolidin-3-ol (PubChem CID 176952176) has the molecular formula C19H34N2O4 and a molecular weight of 354.49 g/mol. Its IUPAC name is 1-cyclobutyl-N-methylmethanamine;formic acid;1-methoxy-4-methylbenzene;pyrrolidin-3-ol.

Molecular Properties

Compound Name1-cyclobutyl-N-methylmethanamine;formic acid;1-methoxy-4-methylbenzene;pyrrolidin-3-ol
PubChem CID176952176
Molecular FormulaC19H34N2O4
Molecular Weight354.49 g/mol
Exact Mass354.25
IUPAC Name1-cyclobutyl-N-methylmethanamine;formic acid;1-methoxy-4-methylbenzene;pyrrolidin-3-ol
SMILESCNCC1CCC1.COc1ccc(C)cc1.O=CO.OC1CCNC1
InChIInChI=1S/C8H10O.C6H13N.C4H9NO.CH2O2/c1-7-3-5-8(9-2)6-4-7;1-7-5-6-3-2-4-6;6-4-1-2-5-3-4;2-1-3/h3-6H,1-2H3;6-7H,2-5H2,1H3;4-6H,1-3H2;1H,(H,2,3)
InChIKeyTYRLCIRJVVGYBY-UHFFFAOYSA-N
XLogP2.05
TPSA90.82 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.49
LogP ≤ 52.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

formic acid;1-methoxy-4-methylbenzene;N-methyl-2-pyrrolidin-3-ylethanamine;pyrrolidin-3-ol
CID 176952877
formic acid;1-methoxy-4-methylbenzene;N-methyl-1-(4-methylpyrrolidin-3-yl)methanamine;pyrrolidin-3-ol
CID 176952556
formic acid;1-methoxy-4-methylbenzene;4-(methylaminomethyl)-1H-pyridin-2-one;pyrrolidin-3-ol
CID 176952716
N,5-dimethyl-1,2-oxazol-3-amine;ethane;formic acid;1-methoxy-4-methylbenzene;pyrrolidin-3-ol
CID 176952495
2-(1,4-dibenzylpiperazin-2-yl)-N-methylethanamine;formic acid;1-methoxy-4-methylbenzene;pyrrolidin-3-ol
CID 176953057
1-chloro-4-methylbenzene;1-(4-chlorophenyl)-N-methylmethanamine;formic acid;pyrrolidin-3-ol
CID 176952574
2-(azetidin-2-yl)-N-methylethanamine;1-(difluoromethoxy)-4-methylbenzene;formic acid;pyrrolidin-3-ol
CID 176952907
N-[(4-methoxyphenyl)methyl]-1-piperidin-3-ylmethanamine
CID 80553020
formic acid;N'-methylethane-1,2-diamine;pyrrolidin-3-ol
CID 176952843
[4-(methanesulfinamido)phenyl]methylcarbamic acid;1-methoxy-4-methylbenzene;pyrrolidin-3-ol
CID 176952869
4-methylbenzenesulfonic acid;(3R)-pyrrolidin-3-ol
CID 86614635
1-cyclobutyl-N-[(4-methylphenyl)methyl]methanamine
CID 43298526

Frequently Asked Questions

What is the IUPAC name of 1-cyclobutyl-N-methylmethanamine;formic acid;1-methoxy-4-methylbenzene;pyrrolidin-3-ol?
The IUPAC name of 1-cyclobutyl-N-methylmethanamine;formic acid;1-methoxy-4-methylbenzene;pyrrolidin-3-ol (CID 176952176) is 1-cyclobutyl-N-methylmethanamine;formic acid;1-methoxy-4-methylbenzene;pyrrolidin-3-ol.
What is the SMILES notation for 1-cyclobutyl-N-methylmethanamine;formic acid;1-methoxy-4-methylbenzene;pyrrolidin-3-ol?
The canonical SMILES for 1-cyclobutyl-N-methylmethanamine;formic acid;1-methoxy-4-methylbenzene;pyrrolidin-3-ol is CNCC1CCC1.COc1ccc(C)cc1.O=CO.OC1CCNC1.
What is the InChIKey of 1-cyclobutyl-N-methylmethanamine;formic acid;1-methoxy-4-methylbenzene;pyrrolidin-3-ol?
The InChIKey is TYRLCIRJVVGYBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O.C6H13N.C4H9NO.CH2O2/c1-7-3-5-8(9-2)6-4-7;1-7-5-6-3-2-4-6;6-4-1-2-5-3-4;2-1-3/h3-6H,1-2H3;6-7H,2-5H2,1H3;4-6H,1-3H2;1H,(H,2,3).
What are the key properties of 1-cyclobutyl-N-methylmethanamine;formic acid;1-methoxy-4-methylbenzene;pyrrolidin-3-ol?
1-cyclobutyl-N-methylmethanamine;formic acid;1-methoxy-4-methylbenzene;pyrrolidin-3-ol has a molecular weight of 354.49 g/mol, XLogP of 2.05, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclobutyl-N-methylmethanamine;formic acid;1-methoxy-4-methylbenzene;pyrrolidin-3-ol is sourced from PubChem (CID 176952176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).