1-methyl-1-[(2-methylfuran-3-yl)methyl]-2-(2-methylpropyl)guanidine

C12H21N3O — CID 62378928

IUPAC1-methyl-1-[(2-methylfuran-3-yl)methyl]-2-(2-methylpropyl)guanidine
SMILESCc1occc1CN(C)/C(N)=N/CC(C)C
InChIInChI=1S/C12H21N3O/c1-9(2)7-14-12(13)15(4)8-11-5-6-16-10(11)3/h5-6,9H,7-8H2,1-4H3,(H2,13,14)
InChIKeyBGSWQFXPFWVLOP-UHFFFAOYSA-N
MW223.32 g/mol
LogP1.99
Rot. Bonds4

About 1-methyl-1-[(2-methylfuran-3-yl)methyl]-2-(2-methylpropyl)guanidine

1-methyl-1-[(2-methylfuran-3-yl)methyl]-2-(2-methylpropyl)guanidine (PubChem CID 62378928) has the molecular formula C12H21N3O and a molecular weight of 223.32 g/mol. Its IUPAC name is 1-methyl-1-[(2-methylfuran-3-yl)methyl]-2-(2-methylpropyl)guanidine.

Molecular Properties

Compound Name1-methyl-1-[(2-methylfuran-3-yl)methyl]-2-(2-methylpropyl)guanidine
PubChem CID62378928
Molecular FormulaC12H21N3O
Molecular Weight223.32 g/mol
Exact Mass223.17
IUPAC Name1-methyl-1-[(2-methylfuran-3-yl)methyl]-2-(2-methylpropyl)guanidine
SMILESCc1occc1CN(C)/C(N)=N/CC(C)C
InChIInChI=1S/C12H21N3O/c1-9(2)7-14-12(13)15(4)8-11-5-6-16-10(11)3/h5-6,9H,7-8H2,1-4H3,(H2,13,14)
InChIKeyBGSWQFXPFWVLOP-UHFFFAOYSA-N
XLogP1.99
TPSA54.76 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[methyl-[(2-methylfuran-3-yl)methyl]amino]propanamide
CID 61371044
2-amino-N-methyl-N-[(2-methylfuran-3-yl)methyl]propanamide
CID 61426214
2-bromo-N,3-dimethyl-N-[(2-methylfuran-3-yl)methyl]butanamide
CID 61426211
N-methyl-N-[(2-methylfuran-3-yl)methyl]hydroxylamine
CID 96732982
1-methyl-1-[(2-methylfuran-3-yl)methyl]-3-(2-methylpropyl)thiourea
CID 115591598
1-methyl-2-(2-methylpropyl)-1-(thiophen-3-ylmethyl)guanidine
CID 62362772
3-chloro-N,2-dimethyl-N-[(2-methylfuran-3-yl)methyl]propanamide
CID 62729105
2-[methyl-[(2-methylfuran-3-yl)methyl]amino]acetamide
CID 61370638
4-amino-3-[methyl-[(2-methylfuran-3-yl)methyl]amino]butanamide
CID 66426470
N-methyl-N-[(2-methylfuran-3-yl)methyl]propane-2-sulfonamide
CID 61384057
1-N,4-dimethyl-1-N-[(2-methylfuran-3-yl)methyl]pentane-1,2-diamine
CID 61424459
3-amino-N-methyl-N-[(2-methylfuran-3-yl)methyl]-2-phenyl-3-sulfanylidenepropanamide
CID 62877910

Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-[(2-methylfuran-3-yl)methyl]-2-(2-methylpropyl)guanidine?
The IUPAC name of 1-methyl-1-[(2-methylfuran-3-yl)methyl]-2-(2-methylpropyl)guanidine (CID 62378928) is 1-methyl-1-[(2-methylfuran-3-yl)methyl]-2-(2-methylpropyl)guanidine.
What is the SMILES notation for 1-methyl-1-[(2-methylfuran-3-yl)methyl]-2-(2-methylpropyl)guanidine?
The canonical SMILES for 1-methyl-1-[(2-methylfuran-3-yl)methyl]-2-(2-methylpropyl)guanidine is Cc1occc1CN(C)/C(N)=N/CC(C)C.
What is the InChIKey of 1-methyl-1-[(2-methylfuran-3-yl)methyl]-2-(2-methylpropyl)guanidine?
The InChIKey is BGSWQFXPFWVLOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O/c1-9(2)7-14-12(13)15(4)8-11-5-6-16-10(11)3/h5-6,9H,7-8H2,1-4H3,(H2,13,14).
What are the key properties of 1-methyl-1-[(2-methylfuran-3-yl)methyl]-2-(2-methylpropyl)guanidine?
1-methyl-1-[(2-methylfuran-3-yl)methyl]-2-(2-methylpropyl)guanidine has a molecular weight of 223.32 g/mol, XLogP of 1.99, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-[(2-methylfuran-3-yl)methyl]-2-(2-methylpropyl)guanidine is sourced from PubChem (CID 62378928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).