1-amino-3-[4-(dimethylamino)butan-2-yl]-2-(3-methoxypropyl)guanidine

C11H27N5O — CID 104885248

IUPAC1-amino-3-[4-(dimethylamino)butan-2-yl]-2-(3-methoxypropyl)guanidine
SMILESCOCCC/N=C(\NN)NC(C)CCN(C)C
InChIInChI=1S/C11H27N5O/c1-10(6-8-16(2)3)14-11(15-12)13-7-5-9-17-4/h10H,5-9,12H2,1-4H3,(H2,13,14,15)
InChIKeyNWARWJLJJDNOBI-UHFFFAOYSA-N
MW245.37 g/mol
LogP-0.23
Rot. Bonds8

About 1-amino-3-[4-(dimethylamino)butan-2-yl]-2-(3-methoxypropyl)guanidine

1-amino-3-[4-(dimethylamino)butan-2-yl]-2-(3-methoxypropyl)guanidine (PubChem CID 104885248) has the molecular formula C11H27N5O and a molecular weight of 245.37 g/mol. Its IUPAC name is 1-amino-3-[4-(dimethylamino)butan-2-yl]-2-(3-methoxypropyl)guanidine.

Molecular Properties

Compound Name1-amino-3-[4-(dimethylamino)butan-2-yl]-2-(3-methoxypropyl)guanidine
PubChem CID104885248
Molecular FormulaC11H27N5O
Molecular Weight245.37 g/mol
Exact Mass245.22
IUPAC Name1-amino-3-[4-(dimethylamino)butan-2-yl]-2-(3-methoxypropyl)guanidine
SMILESCOCCC/N=C(\NN)NC(C)CCN(C)C
InChIInChI=1S/C11H27N5O/c1-10(6-8-16(2)3)14-11(15-12)13-7-5-9-17-4/h10H,5-9,12H2,1-4H3,(H2,13,14,15)
InChIKeyNWARWJLJJDNOBI-UHFFFAOYSA-N
XLogP-0.23
TPSA74.91 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.37
LogP ≤ 5-0.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-amino-2-butyl-3-[4-(dimethylamino)butan-2-yl]guanidine
CID 104885244
1-amino-2-butyl-3-(4-methoxybutan-2-yl)guanidine
CID 104887008
1-amino-3-(1-cyclopropylpropan-2-yl)-2-(3-methoxypropyl)guanidine
CID 104886210
1-amino-2-butyl-3-(1-methoxypropan-2-yl)guanidine
CID 104882948
1-amino-2-[2-[ethyl(methyl)amino]ethyl]-3-(1-methoxypropan-2-yl)guanidine
CID 104882549
1-amino-2-[2-(diethylamino)ethyl]-3-(1-methoxypropan-2-yl)guanidine
CID 104882891
1-amino-2-(3-methoxypropyl)-3-[1-(1H-1,2,4-triazol-5-yl)ethyl]guanidine
CID 106283168
1-amino-3-[1-(diethylamino)propan-2-yl]-2-(3-ethoxypropyl)guanidine
CID 104885036
1-butan-2-yl-3-ethyl-2-(3-methoxypropyl)guanidine;hydroiodide
CID 110944617
1-amino-3-(2-methoxyethyl)-2-(4-methylpentyl)guanidine
CID 104885989
3-amino-1-(2-methoxyethyl)-1,2-bis(3-methoxypropyl)guanidine
CID 104884958
1-amino-3-heptan-2-yl-2-propylguanidine
CID 104885589

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-[4-(dimethylamino)butan-2-yl]-2-(3-methoxypropyl)guanidine?
The IUPAC name of 1-amino-3-[4-(dimethylamino)butan-2-yl]-2-(3-methoxypropyl)guanidine (CID 104885248) is 1-amino-3-[4-(dimethylamino)butan-2-yl]-2-(3-methoxypropyl)guanidine.
What is the SMILES notation for 1-amino-3-[4-(dimethylamino)butan-2-yl]-2-(3-methoxypropyl)guanidine?
The canonical SMILES for 1-amino-3-[4-(dimethylamino)butan-2-yl]-2-(3-methoxypropyl)guanidine is COCCC/N=C(\NN)NC(C)CCN(C)C.
What is the InChIKey of 1-amino-3-[4-(dimethylamino)butan-2-yl]-2-(3-methoxypropyl)guanidine?
The InChIKey is NWARWJLJJDNOBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H27N5O/c1-10(6-8-16(2)3)14-11(15-12)13-7-5-9-17-4/h10H,5-9,12H2,1-4H3,(H2,13,14,15).
What are the key properties of 1-amino-3-[4-(dimethylamino)butan-2-yl]-2-(3-methoxypropyl)guanidine?
1-amino-3-[4-(dimethylamino)butan-2-yl]-2-(3-methoxypropyl)guanidine has a molecular weight of 245.37 g/mol, XLogP of -0.23, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-[4-(dimethylamino)butan-2-yl]-2-(3-methoxypropyl)guanidine is sourced from PubChem (CID 104885248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).