2-N-[3-(dimethylamino)propyl]-4,4-dimethoxy-2-N-methylbutane-1,2-diamine

C12H29N3O2 — CID 66268623

IUPAC2-N-[3-(dimethylamino)propyl]-4,4-dimethoxy-2-N-methylbutane-1,2-diamine
SMILESCOC(CC(CN)N(C)CCCN(C)C)OC
InChIInChI=1S/C12H29N3O2/c1-14(2)7-6-8-15(3)11(10-13)9-12(16-4)17-5/h11-12H,6-10,13H2,1-5H3
InChIKeyRUYDMFMJLUXCRS-UHFFFAOYSA-N
MW247.38 g/mol
LogP0.21
Rot. Bonds10

About 2-N-[3-(dimethylamino)propyl]-4,4-dimethoxy-2-N-methylbutane-1,2-diamine

2-N-[3-(dimethylamino)propyl]-4,4-dimethoxy-2-N-methylbutane-1,2-diamine (PubChem CID 66268623) has the molecular formula C12H29N3O2 and a molecular weight of 247.38 g/mol. Its IUPAC name is 2-N-[3-(dimethylamino)propyl]-4,4-dimethoxy-2-N-methylbutane-1,2-diamine.

Molecular Properties

Compound Name2-N-[3-(dimethylamino)propyl]-4,4-dimethoxy-2-N-methylbutane-1,2-diamine
PubChem CID66268623
Molecular FormulaC12H29N3O2
Molecular Weight247.38 g/mol
Exact Mass247.23
IUPAC Name2-N-[3-(dimethylamino)propyl]-4,4-dimethoxy-2-N-methylbutane-1,2-diamine
SMILESCOC(CC(CN)N(C)CCCN(C)C)OC
InChIInChI=1S/C12H29N3O2/c1-14(2)7-6-8-15(3)11(10-13)9-12(16-4)17-5/h11-12H,6-10,13H2,1-5H3
InChIKeyRUYDMFMJLUXCRS-UHFFFAOYSA-N
XLogP0.21
TPSA50.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.38
LogP ≤ 50.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-N-ethyl-4,4-dimethoxy-2-N-methylbutane-1,2-diamine
CID 66268420
2-N-(2-ethoxyethyl)-4,4-dimethoxy-2-N-methylbutane-1,2-diamine
CID 81058494
4,4-dimethoxy-2-N-methyl-2-N-[(2-methylcyclopropyl)methyl]butane-1,2-diamine
CID 66268815
4,4-dimethoxy-2-N-methyl-2-N-(2-thiophen-2-ylethyl)butane-1,2-diamine
CID 79475548
4,4-dimethoxy-2-N-(2-methoxyethyl)-2-N-(3-methoxypropyl)butane-1,2-diamine
CID 66268426
4-amino-3-[3-(dimethylamino)propyl-methylamino]-N,N-dimethylbutanamide
CID 66430036
4,4-dimethoxy-2-N-methyl-2-N-[(4-methyl-1,3-thiazol-5-yl)methyl]butane-1,2-diamine
CID 66268814
2-N-[3-(dimethylamino)propyl]-2-N-methylpropane-1,2-diamine
CID 63693592
2-N-[3-(dimethylamino)propyl]-2-N,3-dimethylpentane-1,2-diamine
CID 63693434
4,4-dimethoxy-2-N-methyl-2-N-(thiophen-3-ylmethyl)butane-1,2-diamine
CID 66269559
2-N-[2-(dimethylamino)ethyl]-4-methoxy-2-N,4-dimethylpentane-1,2-diamine
CID 106675701
3-amino-2-[3-methoxypropyl(methyl)amino]propan-1-ol
CID 104710985

Frequently Asked Questions

What is the IUPAC name of 2-N-[3-(dimethylamino)propyl]-4,4-dimethoxy-2-N-methylbutane-1,2-diamine?
The IUPAC name of 2-N-[3-(dimethylamino)propyl]-4,4-dimethoxy-2-N-methylbutane-1,2-diamine (CID 66268623) is 2-N-[3-(dimethylamino)propyl]-4,4-dimethoxy-2-N-methylbutane-1,2-diamine.
What is the SMILES notation for 2-N-[3-(dimethylamino)propyl]-4,4-dimethoxy-2-N-methylbutane-1,2-diamine?
The canonical SMILES for 2-N-[3-(dimethylamino)propyl]-4,4-dimethoxy-2-N-methylbutane-1,2-diamine is COC(CC(CN)N(C)CCCN(C)C)OC.
What is the InChIKey of 2-N-[3-(dimethylamino)propyl]-4,4-dimethoxy-2-N-methylbutane-1,2-diamine?
The InChIKey is RUYDMFMJLUXCRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H29N3O2/c1-14(2)7-6-8-15(3)11(10-13)9-12(16-4)17-5/h11-12H,6-10,13H2,1-5H3.
What are the key properties of 2-N-[3-(dimethylamino)propyl]-4,4-dimethoxy-2-N-methylbutane-1,2-diamine?
2-N-[3-(dimethylamino)propyl]-4,4-dimethoxy-2-N-methylbutane-1,2-diamine has a molecular weight of 247.38 g/mol, XLogP of 0.21, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[3-(dimethylamino)propyl]-4,4-dimethoxy-2-N-methylbutane-1,2-diamine is sourced from PubChem (CID 66268623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).