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

C13H29N3 — CID 115204592

IUPAC2,2-dimethyl-N-[2-(1-methylpyrrolidin-3-yl)ethyl]butane-1,4-diamine
SMILESCN1CCC(CCNCC(C)(C)CCN)C1
InChIInChI=1S/C13H29N3/c1-13(2,6-7-14)11-15-8-4-12-5-9-16(3)10-12/h12,15H,4-11,14H2,1-3H3
InChIKeyPJCKICAFDQHBEV-UHFFFAOYSA-N
MW227.40 g/mol
LogP1.29
Rot. Bonds7

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

2,2-dimethyl-N-[2-(1-methylpyrrolidin-3-yl)ethyl]butane-1,4-diamine (PubChem CID 115204592) has the molecular formula C13H29N3 and a molecular weight of 227.40 g/mol. Its IUPAC name is 2,2-dimethyl-N-[2-(1-methylpyrrolidin-3-yl)ethyl]butane-1,4-diamine.

Molecular Properties

Compound Name2,2-dimethyl-N-[2-(1-methylpyrrolidin-3-yl)ethyl]butane-1,4-diamine
PubChem CID115204592
Molecular FormulaC13H29N3
Molecular Weight227.40 g/mol
Exact Mass227.24
IUPAC Name2,2-dimethyl-N-[2-(1-methylpyrrolidin-3-yl)ethyl]butane-1,4-diamine
SMILESCN1CCC(CCNCC(C)(C)CCN)C1
InChIInChI=1S/C13H29N3/c1-13(2,6-7-14)11-15-8-4-12-5-9-16(3)10-12/h12,15H,4-11,14H2,1-3H3
InChIKeyPJCKICAFDQHBEV-UHFFFAOYSA-N
XLogP1.29
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.40
LogP ≤ 51.29
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-N'-[2-(1-methylpiperidin-3-yl)ethyl]propane-1,3-diamine
CID 115200230
N-(2-cyclohexylethyl)-2,2-dimethylbutane-1,4-diamine
CID 115204587
3,3-dimethyl-4-[2-(1-methylpyrrolidin-3-yl)ethylamino]butanoic acid
CID 115220444
3-methyl-3-N-[2-(1-methylpiperidin-4-yl)ethyl]butane-1,3-diamine
CID 115134988
1-[[2-(1-methylpyrrolidin-3-yl)ethylamino]methyl]cyclopropan-1-amine
CID 115256999
2,2-dimethyl-N'-[(1-methylpyrrolidin-3-yl)methyl]butane-1,4-diamine
CID 115204944
3,3-dimethyl-4-[2-(1-methylpiperidin-3-yl)ethylamino]butanoic acid
CID 115220443
N-ethyl-N'-[2-(1-methylpyrrolidin-3-yl)ethyl]ethane-1,2-diamine
CID 115206064
3-(3,3-dimethylpentyl)-1-methylpyrrolidine
CID 166971652
2,2-dimethyl-N-(1-methylpiperidin-3-yl)butane-1,4-diamine
CID 115204269
2,3-dimethyl-1-[2-(1-methylpiperidin-4-yl)ethylamino]butan-2-ol
CID 114515594
4-methyl-1-N-[2-(1-methylpiperidin-3-yl)ethyl]pentane-1,4-diamine
CID 115205476

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-N-[2-(1-methylpyrrolidin-3-yl)ethyl]butane-1,4-diamine?
The IUPAC name of 2,2-dimethyl-N-[2-(1-methylpyrrolidin-3-yl)ethyl]butane-1,4-diamine (CID 115204592) is 2,2-dimethyl-N-[2-(1-methylpyrrolidin-3-yl)ethyl]butane-1,4-diamine.
What is the SMILES notation for 2,2-dimethyl-N-[2-(1-methylpyrrolidin-3-yl)ethyl]butane-1,4-diamine?
The canonical SMILES for 2,2-dimethyl-N-[2-(1-methylpyrrolidin-3-yl)ethyl]butane-1,4-diamine is CN1CCC(CCNCC(C)(C)CCN)C1.
What is the InChIKey of 2,2-dimethyl-N-[2-(1-methylpyrrolidin-3-yl)ethyl]butane-1,4-diamine?
The InChIKey is PJCKICAFDQHBEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H29N3/c1-13(2,6-7-14)11-15-8-4-12-5-9-16(3)10-12/h12,15H,4-11,14H2,1-3H3.
What are the key properties of 2,2-dimethyl-N-[2-(1-methylpyrrolidin-3-yl)ethyl]butane-1,4-diamine?
2,2-dimethyl-N-[2-(1-methylpyrrolidin-3-yl)ethyl]butane-1,4-diamine has a molecular weight of 227.40 g/mol, XLogP of 1.29, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-N-[2-(1-methylpyrrolidin-3-yl)ethyl]butane-1,4-diamine is sourced from PubChem (CID 115204592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).