4,4-dimethoxy-2-methyl-2-N-pent-3-ynylbutane-1,2-diamine

C12H24N2O2 — CID 116643309

IUPAC4,4-dimethoxy-2-methyl-2-N-pent-3-ynylbutane-1,2-diamine
SMILESCC#CCCNC(C)(CN)CC(OC)OC
InChIInChI=1S/C12H24N2O2/c1-5-6-7-8-14-12(2,10-13)9-11(15-3)16-4/h11,14H,7-10,13H2,1-4H3
InChIKeyQRBJJTPZHSLPNC-UHFFFAOYSA-N
MW228.34 g/mol
LogP0.72
Rot. Bonds8

About 4,4-dimethoxy-2-methyl-2-N-pent-3-ynylbutane-1,2-diamine

4,4-dimethoxy-2-methyl-2-N-pent-3-ynylbutane-1,2-diamine (PubChem CID 116643309) has the molecular formula C12H24N2O2 and a molecular weight of 228.34 g/mol. Its IUPAC name is 4,4-dimethoxy-2-methyl-2-N-pent-3-ynylbutane-1,2-diamine.

Molecular Properties

Compound Name4,4-dimethoxy-2-methyl-2-N-pent-3-ynylbutane-1,2-diamine
PubChem CID116643309
Molecular FormulaC12H24N2O2
Molecular Weight228.34 g/mol
Exact Mass228.18
IUPAC Name4,4-dimethoxy-2-methyl-2-N-pent-3-ynylbutane-1,2-diamine
SMILESCC#CCCNC(C)(CN)CC(OC)OC
InChIInChI=1S/C12H24N2O2/c1-5-6-7-8-14-12(2,10-13)9-11(15-3)16-4/h11,14H,7-10,13H2,1-4H3
InChIKeyQRBJJTPZHSLPNC-UHFFFAOYSA-N
XLogP0.72
TPSA56.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.34
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-2-N-pent-3-ynylheptane-1,2-diamine
CID 116643472
3-(3-fluorophenyl)-2-methyl-2-N-pent-3-ynylpropane-1,2-diamine
CID 114831761
2-N-cyclopentyl-4,4-dimethoxy-2-methylbutane-1,2-diamine
CID 66179630
2-N-(2-methoxyethyl)-2,4-dimethylpentane-1,2-diamine
CID 62539724
2-N-cycloheptyl-4,4-dimethoxy-2-methylbutane-1,2-diamine
CID 66179237
2-cyclopropyl-2-N-pent-3-ynylbutane-1,2-diamine
CID 116643438
2-(hydroxymethyl)-2-(pent-3-ynylamino)propane-1,3-diol
CID 107852643
2-[2-(dimethylamino)ethylamino]-4,4-dimethoxy-2-methylbutanamide
CID 66178459
2-N-pent-3-ynylpropane-1,2-diamine
CID 116643455
4,4-dimethoxy-2-methyl-2-(2-methylpropylamino)butanamide
CID 66178652
tert-butyl 2-(pent-3-ynylamino)propanoate
CID 116643809
2-[2-(diethylamino)ethylamino]-4,4-dimethoxy-2-methylbutanamide
CID 66180822

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethoxy-2-methyl-2-N-pent-3-ynylbutane-1,2-diamine?
The IUPAC name of 4,4-dimethoxy-2-methyl-2-N-pent-3-ynylbutane-1,2-diamine (CID 116643309) is 4,4-dimethoxy-2-methyl-2-N-pent-3-ynylbutane-1,2-diamine.
What is the SMILES notation for 4,4-dimethoxy-2-methyl-2-N-pent-3-ynylbutane-1,2-diamine?
The canonical SMILES for 4,4-dimethoxy-2-methyl-2-N-pent-3-ynylbutane-1,2-diamine is CC#CCCNC(C)(CN)CC(OC)OC.
What is the InChIKey of 4,4-dimethoxy-2-methyl-2-N-pent-3-ynylbutane-1,2-diamine?
The InChIKey is QRBJJTPZHSLPNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O2/c1-5-6-7-8-14-12(2,10-13)9-11(15-3)16-4/h11,14H,7-10,13H2,1-4H3.
What are the key properties of 4,4-dimethoxy-2-methyl-2-N-pent-3-ynylbutane-1,2-diamine?
4,4-dimethoxy-2-methyl-2-N-pent-3-ynylbutane-1,2-diamine has a molecular weight of 228.34 g/mol, XLogP of 0.72, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethoxy-2-methyl-2-N-pent-3-ynylbutane-1,2-diamine is sourced from PubChem (CID 116643309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).