1-(3-butoxy-2,2-dimethylcyclobutyl)-2-(2-methylpropyl)guanidine

C15H31N3O — CID 111823203

IUPAC1-(3-butoxy-2,2-dimethylcyclobutyl)-2-(2-methylpropyl)guanidine
SMILESCCCCOC1CC(N/C(N)=N/CC(C)C)C1(C)C
InChIInChI=1S/C15H31N3O/c1-6-7-8-19-13-9-12(15(13,4)5)18-14(16)17-10-11(2)3/h11-13H,6-10H2,1-5H3,(H3,16,17,18)
InChIKeyMRFLJWPOFGDBNT-UHFFFAOYSA-N
MW269.43 g/mol
LogP2.53
Rot. Bonds7

About 1-(3-butoxy-2,2-dimethylcyclobutyl)-2-(2-methylpropyl)guanidine

1-(3-butoxy-2,2-dimethylcyclobutyl)-2-(2-methylpropyl)guanidine (PubChem CID 111823203) has the molecular formula C15H31N3O and a molecular weight of 269.43 g/mol. Its IUPAC name is 1-(3-butoxy-2,2-dimethylcyclobutyl)-2-(2-methylpropyl)guanidine.

Molecular Properties

Compound Name1-(3-butoxy-2,2-dimethylcyclobutyl)-2-(2-methylpropyl)guanidine
PubChem CID111823203
Molecular FormulaC15H31N3O
Molecular Weight269.43 g/mol
Exact Mass269.25
IUPAC Name1-(3-butoxy-2,2-dimethylcyclobutyl)-2-(2-methylpropyl)guanidine
SMILESCCCCOC1CC(N/C(N)=N/CC(C)C)C1(C)C
InChIInChI=1S/C15H31N3O/c1-6-7-8-19-13-9-12(15(13,4)5)18-14(16)17-10-11(2)3/h11-13H,6-10H2,1-5H3,(H3,16,17,18)
InChIKeyMRFLJWPOFGDBNT-UHFFFAOYSA-N
XLogP2.53
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.43
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3-butoxy-2,2-dimethylcyclobutyl)-2-[(3,4-dimethoxyphenyl)methyl]guanidine
CID 111823225
1-(3-ethoxy-2,2-dimethylcyclobutyl)-2-ethylguanidine
CID 103734487
(3S)-4-amino-N-[(1S,3R)-3-butoxy-2,2-dimethylcyclobutyl]-3-methylbutanamide
CID 100632174
3-amino-N-(3-butoxy-2,2-dimethylcyclobutyl)-2-methylbutanamide;hydrochloride
CID 120502255
(3S)-4-amino-N-[(1R,3R)-3-butoxy-2,2-dimethylcyclobutyl]-3-methylbutanamide
CID 100632207
4-amino-N-(3-butoxy-2,2-dimethylcyclobutyl)pentanamide
CID 120563993
(2R)-1-[(3-butoxy-2,2-dimethylcyclobutyl)amino]propan-2-ol
CID 103922183
1-(3-butoxy-2,2-dimethylcyclobutyl)-2,3-dimethylguanidine
CID 111757560
(2S)-2-amino-N-(3-butoxy-2,2-dimethylcyclobutyl)-3,3-dimethylbutanamide
CID 119819267
cis-(1R,3S)-3-butoxy-N,2,2-trimethylcyclobutan-1-amine
CID 95757330
4-amino-N-(3-butoxy-2,2-dimethylcyclobutyl)-3-methoxybutanamide;hydrochloride
CID 120594260
3-[(3-butoxy-2,2-dimethylcyclobutyl)carbamoyl-methylamino]-2-methylpropanoic acid
CID 122005126

Frequently Asked Questions

What is the IUPAC name of 1-(3-butoxy-2,2-dimethylcyclobutyl)-2-(2-methylpropyl)guanidine?
The IUPAC name of 1-(3-butoxy-2,2-dimethylcyclobutyl)-2-(2-methylpropyl)guanidine (CID 111823203) is 1-(3-butoxy-2,2-dimethylcyclobutyl)-2-(2-methylpropyl)guanidine.
What is the SMILES notation for 1-(3-butoxy-2,2-dimethylcyclobutyl)-2-(2-methylpropyl)guanidine?
The canonical SMILES for 1-(3-butoxy-2,2-dimethylcyclobutyl)-2-(2-methylpropyl)guanidine is CCCCOC1CC(N/C(N)=N/CC(C)C)C1(C)C.
What is the InChIKey of 1-(3-butoxy-2,2-dimethylcyclobutyl)-2-(2-methylpropyl)guanidine?
The InChIKey is MRFLJWPOFGDBNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31N3O/c1-6-7-8-19-13-9-12(15(13,4)5)18-14(16)17-10-11(2)3/h11-13H,6-10H2,1-5H3,(H3,16,17,18).
What are the key properties of 1-(3-butoxy-2,2-dimethylcyclobutyl)-2-(2-methylpropyl)guanidine?
1-(3-butoxy-2,2-dimethylcyclobutyl)-2-(2-methylpropyl)guanidine has a molecular weight of 269.43 g/mol, XLogP of 2.53, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-butoxy-2,2-dimethylcyclobutyl)-2-(2-methylpropyl)guanidine is sourced from PubChem (CID 111823203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).