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

C13H29N3 — CID 79814121

IUPAC2-ethyl-1-N-methyl-1-N-[(1-methylpyrrolidin-3-yl)methyl]butane-1,2-diamine
SMILESCCC(N)(CC)CN(C)CC1CCN(C)C1
InChIInChI=1S/C13H29N3/c1-5-13(14,6-2)11-16(4)10-12-7-8-15(3)9-12/h12H,5-11,14H2,1-4H3
InChIKeyUXVHBYCGQQOHPO-UHFFFAOYSA-N
MW227.40 g/mol
LogP1.39
Rot. Bonds6

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

2-ethyl-1-N-methyl-1-N-[(1-methylpyrrolidin-3-yl)methyl]butane-1,2-diamine (PubChem CID 79814121) has the molecular formula C13H29N3 and a molecular weight of 227.40 g/mol. Its IUPAC name is 2-ethyl-1-N-methyl-1-N-[(1-methylpyrrolidin-3-yl)methyl]butane-1,2-diamine.

Molecular Properties

Compound Name2-ethyl-1-N-methyl-1-N-[(1-methylpyrrolidin-3-yl)methyl]butane-1,2-diamine
PubChem CID79814121
Molecular FormulaC13H29N3
Molecular Weight227.40 g/mol
Exact Mass227.24
IUPAC Name2-ethyl-1-N-methyl-1-N-[(1-methylpyrrolidin-3-yl)methyl]butane-1,2-diamine
SMILESCCC(N)(CC)CN(C)CC1CCN(C)C1
InChIInChI=1S/C13H29N3/c1-5-13(14,6-2)11-16(4)10-12-7-8-15(3)9-12/h12H,5-11,14H2,1-4H3
InChIKeyUXVHBYCGQQOHPO-UHFFFAOYSA-N
XLogP1.39
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.40
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-N,2-dimethyl-1-N-[(1-methylpyrrolidin-3-yl)methyl]pentane-1,2-diamine
CID 63274555
1-N-(cyclobutylmethyl)-2-ethyl-1-N-methylbutane-1,2-diamine
CID 79813469
2-amino-2-cyclopropyl-3-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]propanamide
CID 63927660
2,2-dimethyl-3-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]propanal
CID 63274650
methyl 2-amino-2-methyl-3-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]propanoate
CID 55171631
2-methyl-1-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]butan-2-ol
CID 114495626
2,2-dimethyl-3-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]propanehydrazide
CID 79626351
N-methyl-1-(1-methylpiperidin-4-yl)-N-[(1-methylpiperidin-4-yl)methyl]methanamine
CID 169319670
2-ethyl-N,2-dimethyl-N-[(1-methylpyrrolidin-3-yl)methyl]-N'-propan-2-ylpropane-1,3-diamine
CID 63274400
2-methyl-1-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]propan-2-ol
CID 63236517
N',2-dimethyl-N'-[(1-methylpyrrolidin-3-yl)methyl]-2-phenylpropane-1,3-diamine
CID 63274527
1-N,2,2-trimethyl-1-N-[(1-methylpyrrolidin-3-yl)methyl]-3-N-propylbutane-1,3-diamine
CID 66454535

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-N-methyl-1-N-[(1-methylpyrrolidin-3-yl)methyl]butane-1,2-diamine?
The IUPAC name of 2-ethyl-1-N-methyl-1-N-[(1-methylpyrrolidin-3-yl)methyl]butane-1,2-diamine (CID 79814121) is 2-ethyl-1-N-methyl-1-N-[(1-methylpyrrolidin-3-yl)methyl]butane-1,2-diamine.
What is the SMILES notation for 2-ethyl-1-N-methyl-1-N-[(1-methylpyrrolidin-3-yl)methyl]butane-1,2-diamine?
The canonical SMILES for 2-ethyl-1-N-methyl-1-N-[(1-methylpyrrolidin-3-yl)methyl]butane-1,2-diamine is CCC(N)(CC)CN(C)CC1CCN(C)C1.
What is the InChIKey of 2-ethyl-1-N-methyl-1-N-[(1-methylpyrrolidin-3-yl)methyl]butane-1,2-diamine?
The InChIKey is UXVHBYCGQQOHPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H29N3/c1-5-13(14,6-2)11-16(4)10-12-7-8-15(3)9-12/h12H,5-11,14H2,1-4H3.
What are the key properties of 2-ethyl-1-N-methyl-1-N-[(1-methylpyrrolidin-3-yl)methyl]butane-1,2-diamine?
2-ethyl-1-N-methyl-1-N-[(1-methylpyrrolidin-3-yl)methyl]butane-1,2-diamine has a molecular weight of 227.40 g/mol, XLogP of 1.39, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-N-methyl-1-N-[(1-methylpyrrolidin-3-yl)methyl]butane-1,2-diamine is sourced from PubChem (CID 79814121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).