2-[(2S)-2-(dimethylamino)-4-methylpentyl]-1-propan-2-ylguanidine

C12H28N4 — CID 95300576

IUPAC2-[(2S)-2-(dimethylamino)-4-methylpentyl]-1-propan-2-ylguanidine
SMILESCC(C)C[C@@H](C/N=C(\N)NC(C)C)N(C)C
InChIInChI=1S/C12H28N4/c1-9(2)7-11(16(5)6)8-14-12(13)15-10(3)4/h9-11H,7-8H2,1-6H3,(H3,13,14,15)/t11-/m0/s1
InChIKeyXYDWQBUCAVKRGE-NSHDSACASA-N
MW228.38 g/mol
LogP1.28
Rot. Bonds6

About 2-[(2S)-2-(dimethylamino)-4-methylpentyl]-1-propan-2-ylguanidine

2-[(2S)-2-(dimethylamino)-4-methylpentyl]-1-propan-2-ylguanidine (PubChem CID 95300576) has the molecular formula C12H28N4 and a molecular weight of 228.38 g/mol. Its IUPAC name is 2-[(2S)-2-(dimethylamino)-4-methylpentyl]-1-propan-2-ylguanidine.

Molecular Properties

Compound Name2-[(2S)-2-(dimethylamino)-4-methylpentyl]-1-propan-2-ylguanidine
PubChem CID95300576
Molecular FormulaC12H28N4
Molecular Weight228.38 g/mol
Exact Mass228.23
IUPAC Name2-[(2S)-2-(dimethylamino)-4-methylpentyl]-1-propan-2-ylguanidine
SMILESCC(C)C[C@@H](C/N=C(\N)NC(C)C)N(C)C
InChIInChI=1S/C12H28N4/c1-9(2)7-11(16(5)6)8-14-12(13)15-10(3)4/h9-11H,7-8H2,1-6H3,(H3,13,14,15)/t11-/m0/s1
InChIKeyXYDWQBUCAVKRGE-NSHDSACASA-N
XLogP1.28
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.38
LogP ≤ 51.28
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-(dimethylamino)-4-methylpentyl]-1-propan-2-ylguanidine?
The IUPAC name of 2-[(2S)-2-(dimethylamino)-4-methylpentyl]-1-propan-2-ylguanidine (CID 95300576) is 2-[(2S)-2-(dimethylamino)-4-methylpentyl]-1-propan-2-ylguanidine.
What is the SMILES notation for 2-[(2S)-2-(dimethylamino)-4-methylpentyl]-1-propan-2-ylguanidine?
The canonical SMILES for 2-[(2S)-2-(dimethylamino)-4-methylpentyl]-1-propan-2-ylguanidine is CC(C)C[C@@H](C/N=C(\N)NC(C)C)N(C)C.
What is the InChIKey of 2-[(2S)-2-(dimethylamino)-4-methylpentyl]-1-propan-2-ylguanidine?
The InChIKey is XYDWQBUCAVKRGE-NSHDSACASA-N. The full InChI is InChI=1S/C12H28N4/c1-9(2)7-11(16(5)6)8-14-12(13)15-10(3)4/h9-11H,7-8H2,1-6H3,(H3,13,14,15)/t11-/m0/s1.
What are the key properties of 2-[(2S)-2-(dimethylamino)-4-methylpentyl]-1-propan-2-ylguanidine?
2-[(2S)-2-(dimethylamino)-4-methylpentyl]-1-propan-2-ylguanidine has a molecular weight of 228.38 g/mol, XLogP of 1.28, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-(dimethylamino)-4-methylpentyl]-1-propan-2-ylguanidine is sourced from PubChem (CID 95300576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).