2,2-dimethyl-N'-[(1-methylpyrrolidin-3-yl)methyl]butane-1,4-diamine

C12H27N3 — CID 115204944

IUPAC2,2-dimethyl-N'-[(1-methylpyrrolidin-3-yl)methyl]butane-1,4-diamine
SMILESCN1CCC(CNCCC(C)(C)CN)C1
InChIInChI=1S/C12H27N3/c1-12(2,10-13)5-6-14-8-11-4-7-15(3)9-11/h11,14H,4-10,13H2,1-3H3
InChIKeyMLRGWVYBXIEUEJ-UHFFFAOYSA-N
MW213.37 g/mol
LogP0.90
Rot. Bonds6

About 2,2-dimethyl-N'-[(1-methylpyrrolidin-3-yl)methyl]butane-1,4-diamine

2,2-dimethyl-N'-[(1-methylpyrrolidin-3-yl)methyl]butane-1,4-diamine (PubChem CID 115204944) has the molecular formula C12H27N3 and a molecular weight of 213.37 g/mol. Its IUPAC name is 2,2-dimethyl-N'-[(1-methylpyrrolidin-3-yl)methyl]butane-1,4-diamine.

Molecular Properties

Compound Name2,2-dimethyl-N'-[(1-methylpyrrolidin-3-yl)methyl]butane-1,4-diamine
PubChem CID115204944
Molecular FormulaC12H27N3
Molecular Weight213.37 g/mol
Exact Mass213.22
IUPAC Name2,2-dimethyl-N'-[(1-methylpyrrolidin-3-yl)methyl]butane-1,4-diamine
SMILESCN1CCC(CNCCC(C)(C)CN)C1
InChIInChI=1S/C12H27N3/c1-12(2,10-13)5-6-14-8-11-4-7-15(3)9-11/h11,14H,4-10,13H2,1-3H3
InChIKeyMLRGWVYBXIEUEJ-UHFFFAOYSA-N
XLogP0.90
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.37
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,2-dimethyl-5-[(1-methylpyrrolidin-3-yl)methylamino]pentanenitrile
CID 65254297
N-[(1-methylpyrrolidin-3-yl)methyl]-3-methylsulfanylpropan-1-amine
CID 60854888
2,2-dimethyl-N-[2-(1-methylpyrrolidin-3-yl)ethyl]butane-1,4-diamine
CID 115204592
4-amino-2,2-dimethyl-N-[(1-methylpyrrolidin-3-yl)methyl]butanamide
CID 115157048
4-[(1-methylpyrrolidin-3-yl)methylamino]butan-2-one
CID 115235752
1-(1-methylpiperidin-3-yl)-N-[(1-methylpyrrolidin-3-yl)methyl]methanamine
CID 62659433
(2S)-1-[(1-methylpyrrolidin-3-yl)methylamino]propan-2-ol
CID 106931881
N-(3-amino-2,2-dimethylpropyl)-3-(1-methylpyrrolidin-3-yl)propanamide
CID 115271090
2,2-dimethyl-N'-[2-(1-methylpiperidin-3-yl)ethyl]propane-1,3-diamine
CID 115200230
4-amino-3,3-dimethyl-N-[(1-methylpiperidin-3-yl)methyl]butanamide
CID 115157360
2-amino-2-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]propanamide
CID 61264835
N-tert-butyl-2-[(1-methylpyrrolidin-3-yl)methylamino]acetamide
CID 60856288

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-N'-[(1-methylpyrrolidin-3-yl)methyl]butane-1,4-diamine?
The IUPAC name of 2,2-dimethyl-N'-[(1-methylpyrrolidin-3-yl)methyl]butane-1,4-diamine (CID 115204944) is 2,2-dimethyl-N'-[(1-methylpyrrolidin-3-yl)methyl]butane-1,4-diamine.
What is the SMILES notation for 2,2-dimethyl-N'-[(1-methylpyrrolidin-3-yl)methyl]butane-1,4-diamine?
The canonical SMILES for 2,2-dimethyl-N'-[(1-methylpyrrolidin-3-yl)methyl]butane-1,4-diamine is CN1CCC(CNCCC(C)(C)CN)C1.
What is the InChIKey of 2,2-dimethyl-N'-[(1-methylpyrrolidin-3-yl)methyl]butane-1,4-diamine?
The InChIKey is MLRGWVYBXIEUEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27N3/c1-12(2,10-13)5-6-14-8-11-4-7-15(3)9-11/h11,14H,4-10,13H2,1-3H3.
What are the key properties of 2,2-dimethyl-N'-[(1-methylpyrrolidin-3-yl)methyl]butane-1,4-diamine?
2,2-dimethyl-N'-[(1-methylpyrrolidin-3-yl)methyl]butane-1,4-diamine has a molecular weight of 213.37 g/mol, XLogP of 0.90, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-N'-[(1-methylpyrrolidin-3-yl)methyl]butane-1,4-diamine is sourced from PubChem (CID 115204944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).