N-[(4-methyloxan-4-yl)methyl]-1-(1H-pyrrol-3-yl)methanamine

C12H20N2O — CID 115686396

IUPACN-[(4-methyloxan-4-yl)methyl]-1-(1H-pyrrol-3-yl)methanamine
SMILESCC1(CNCc2cc[nH]c2)CCOCC1
InChIInChI=1S/C12H20N2O/c1-12(3-6-15-7-4-12)10-14-9-11-2-5-13-8-11/h2,5,8,13-14H,3-4,6-7,9-10H2,1H3
InChIKeyQOVVUACXYGAYJD-UHFFFAOYSA-N
MW208.30 g/mol
LogP1.92
Rot. Bonds4

About N-[(4-methyloxan-4-yl)methyl]-1-(1H-pyrrol-3-yl)methanamine

N-[(4-methyloxan-4-yl)methyl]-1-(1H-pyrrol-3-yl)methanamine (PubChem CID 115686396) has the molecular formula C12H20N2O and a molecular weight of 208.30 g/mol. Its IUPAC name is N-[(4-methyloxan-4-yl)methyl]-1-(1H-pyrrol-3-yl)methanamine.

Molecular Properties

Compound NameN-[(4-methyloxan-4-yl)methyl]-1-(1H-pyrrol-3-yl)methanamine
PubChem CID115686396
Molecular FormulaC12H20N2O
Molecular Weight208.30 g/mol
Exact Mass208.16
IUPAC NameN-[(4-methyloxan-4-yl)methyl]-1-(1H-pyrrol-3-yl)methanamine
SMILESCC1(CNCc2cc[nH]c2)CCOCC1
InChIInChI=1S/C12H20N2O/c1-12(3-6-15-7-4-12)10-14-9-11-2-5-13-8-11/h2,5,8,13-14H,3-4,6-7,9-10H2,1H3
InChIKeyQOVVUACXYGAYJD-UHFFFAOYSA-N
XLogP1.92
TPSA37.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

[4-[(1H-pyrrol-3-ylmethylamino)methyl]oxan-4-yl]methanol
CID 115751845
[4-[[(4-methyloxan-4-yl)methylamino]methyl]phenyl]methanamine
CID 114125954
N-[(3-methoxyoxolan-3-yl)methyl]-1-(1H-pyrrol-3-yl)methanamine
CID 104704966
N-[(4-methyloxan-4-yl)methyl]-1-(3-methylphenyl)methanamine
CID 103743653
3-[[(4-methyloxan-4-yl)methylamino]methyl]phenol
CID 103743628
1-[(1H-pyrrol-3-ylmethylamino)methyl]cyclobutan-1-ol
CID 115686214
N-[(1-propylcyclobutyl)methyl]-1-(1H-pyrrol-3-yl)methanamine
CID 115694288
1-(3,5-dimethoxyphenyl)-N-[(4-methyloxan-4-yl)methyl]methanamine
CID 103743600
1-[(1H-pyrrol-3-ylmethylamino)methyl]cycloheptan-1-ol
CID 66410082
N-[(1-piperidin-1-ylcyclohexyl)methyl]-1-(1H-pyrrol-3-yl)methanamine
CID 66410016
1-(2,3-difluorophenyl)-N-[(4-methyloxan-4-yl)methyl]methanamine
CID 103743661
N-[(4-methyloxan-4-yl)methyl]-1-(2-methyltetrazol-5-yl)methanamine
CID 107166975

Frequently Asked Questions

What is the IUPAC name of N-[(4-methyloxan-4-yl)methyl]-1-(1H-pyrrol-3-yl)methanamine?
The IUPAC name of N-[(4-methyloxan-4-yl)methyl]-1-(1H-pyrrol-3-yl)methanamine (CID 115686396) is N-[(4-methyloxan-4-yl)methyl]-1-(1H-pyrrol-3-yl)methanamine.
What is the SMILES notation for N-[(4-methyloxan-4-yl)methyl]-1-(1H-pyrrol-3-yl)methanamine?
The canonical SMILES for N-[(4-methyloxan-4-yl)methyl]-1-(1H-pyrrol-3-yl)methanamine is CC1(CNCc2cc[nH]c2)CCOCC1.
What is the InChIKey of N-[(4-methyloxan-4-yl)methyl]-1-(1H-pyrrol-3-yl)methanamine?
The InChIKey is QOVVUACXYGAYJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O/c1-12(3-6-15-7-4-12)10-14-9-11-2-5-13-8-11/h2,5,8,13-14H,3-4,6-7,9-10H2,1H3.
What are the key properties of N-[(4-methyloxan-4-yl)methyl]-1-(1H-pyrrol-3-yl)methanamine?
N-[(4-methyloxan-4-yl)methyl]-1-(1H-pyrrol-3-yl)methanamine has a molecular weight of 208.30 g/mol, XLogP of 1.92, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methyloxan-4-yl)methyl]-1-(1H-pyrrol-3-yl)methanamine is sourced from PubChem (CID 115686396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).