1-(1,4-dimethyl-1,4-diazepan-2-yl)-4-methoxybutan-1-amine

C12H27N3O — CID 114856805

IUPAC1-(1,4-dimethyl-1,4-diazepan-2-yl)-4-methoxybutan-1-amine
SMILESCOCCCC(N)C1CN(C)CCCN1C
InChIInChI=1S/C12H27N3O/c1-14-7-5-8-15(2)12(10-14)11(13)6-4-9-16-3/h11-12H,4-10,13H2,1-3H3
InChIKeyJGECQNKBIVLYBB-UHFFFAOYSA-N
MW229.37 g/mol
LogP0.38
Rot. Bonds5

About 1-(1,4-dimethyl-1,4-diazepan-2-yl)-4-methoxybutan-1-amine

1-(1,4-dimethyl-1,4-diazepan-2-yl)-4-methoxybutan-1-amine (PubChem CID 114856805) has the molecular formula C12H27N3O and a molecular weight of 229.37 g/mol. Its IUPAC name is 1-(1,4-dimethyl-1,4-diazepan-2-yl)-4-methoxybutan-1-amine.

Molecular Properties

Compound Name1-(1,4-dimethyl-1,4-diazepan-2-yl)-4-methoxybutan-1-amine
PubChem CID114856805
Molecular FormulaC12H27N3O
Molecular Weight229.37 g/mol
Exact Mass229.22
IUPAC Name1-(1,4-dimethyl-1,4-diazepan-2-yl)-4-methoxybutan-1-amine
SMILESCOCCCC(N)C1CN(C)CCCN1C
InChIInChI=1S/C12H27N3O/c1-14-7-5-8-15(2)12(10-14)11(13)6-4-9-16-3/h11-12H,4-10,13H2,1-3H3
InChIKeyJGECQNKBIVLYBB-UHFFFAOYSA-N
XLogP0.38
TPSA41.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.37
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(1,4-dimethylpiperazin-2-yl)-2-methoxyethanamine
CID 79659006
3-cyclopentyl-1-(1,4-dimethyl-1,4-diazepan-2-yl)propan-1-amine
CID 114192224
1-(1,4-dimethylpiperazin-2-yl)-4-methylpentan-1-amine
CID 79658576
1-(1,4-dimethyl-1,4-diazepan-2-yl)-3-(1-methylpyrazol-4-yl)propan-1-amine
CID 103011964
1-(1,4-dimethyl-1,4-diazepan-2-yl)-2-(furan-2-yl)ethanamine
CID 83183174
1-(1,4-dimethyl-1,4-diazepan-2-yl)pentylhydrazine
CID 105261145
1-(1,4-dimethyl-1,4-diazepan-2-yl)-2-(5-fluoro-2-methylphenyl)ethanamine
CID 105374270
2-amino-5-methoxy-1-(4-methylpiperazin-1-yl)pentan-1-one
CID 81081223
1-(1-methylpiperidin-3-yl)butane-1,4-diamine
CID 116933806
2-amino-5-methoxy-N-methyl-N-[(1-methylpiperidin-4-yl)methyl]pentanamide
CID 81089103
(1,4-dimethyl-1,4-diazepan-2-yl)-(2-propoxyphenyl)methanamine
CID 104660642
2-amino-5-methoxy-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]pentanamide
CID 81101601

Frequently Asked Questions

What is the IUPAC name of 1-(1,4-dimethyl-1,4-diazepan-2-yl)-4-methoxybutan-1-amine?
The IUPAC name of 1-(1,4-dimethyl-1,4-diazepan-2-yl)-4-methoxybutan-1-amine (CID 114856805) is 1-(1,4-dimethyl-1,4-diazepan-2-yl)-4-methoxybutan-1-amine.
What is the SMILES notation for 1-(1,4-dimethyl-1,4-diazepan-2-yl)-4-methoxybutan-1-amine?
The canonical SMILES for 1-(1,4-dimethyl-1,4-diazepan-2-yl)-4-methoxybutan-1-amine is COCCCC(N)C1CN(C)CCCN1C.
What is the InChIKey of 1-(1,4-dimethyl-1,4-diazepan-2-yl)-4-methoxybutan-1-amine?
The InChIKey is JGECQNKBIVLYBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27N3O/c1-14-7-5-8-15(2)12(10-14)11(13)6-4-9-16-3/h11-12H,4-10,13H2,1-3H3.
What are the key properties of 1-(1,4-dimethyl-1,4-diazepan-2-yl)-4-methoxybutan-1-amine?
1-(1,4-dimethyl-1,4-diazepan-2-yl)-4-methoxybutan-1-amine has a molecular weight of 229.37 g/mol, XLogP of 0.38, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-dimethyl-1,4-diazepan-2-yl)-4-methoxybutan-1-amine is sourced from PubChem (CID 114856805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).