1-N-methyl-1-N-[(1-methylpyrrolidin-3-yl)methyl]-1-pyridin-2-ylbutane-1,2-diamine

C16H28N4 — CID 63275880

IUPAC1-N-methyl-1-N-[(1-methylpyrrolidin-3-yl)methyl]-1-pyridin-2-ylbutane-1,2-diamine
SMILESCCC(N)C(c1ccccn1)N(C)CC1CCN(C)C1
InChIInChI=1S/C16H28N4/c1-4-14(17)16(15-7-5-6-9-18-15)20(3)12-13-8-10-19(2)11-13/h5-7,9,13-14,16H,4,8,10-12,17H2,1-3H3
InChIKeyDAOGBQMZTVUTPZ-UHFFFAOYSA-N
MW276.43 g/mol
LogP1.74
Rot. Bonds6

About 1-N-methyl-1-N-[(1-methylpyrrolidin-3-yl)methyl]-1-pyridin-2-ylbutane-1,2-diamine

1-N-methyl-1-N-[(1-methylpyrrolidin-3-yl)methyl]-1-pyridin-2-ylbutane-1,2-diamine (PubChem CID 63275880) has the molecular formula C16H28N4 and a molecular weight of 276.43 g/mol. Its IUPAC name is 1-N-methyl-1-N-[(1-methylpyrrolidin-3-yl)methyl]-1-pyridin-2-ylbutane-1,2-diamine.

Molecular Properties

Compound Name1-N-methyl-1-N-[(1-methylpyrrolidin-3-yl)methyl]-1-pyridin-2-ylbutane-1,2-diamine
PubChem CID63275880
Molecular FormulaC16H28N4
Molecular Weight276.43 g/mol
Exact Mass276.23
IUPAC Name1-N-methyl-1-N-[(1-methylpyrrolidin-3-yl)methyl]-1-pyridin-2-ylbutane-1,2-diamine
SMILESCCC(N)C(c1ccccn1)N(C)CC1CCN(C)C1
InChIInChI=1S/C16H28N4/c1-4-14(17)16(15-7-5-6-9-18-15)20(3)12-13-8-10-19(2)11-13/h5-7,9,13-14,16H,4,8,10-12,17H2,1-3H3
InChIKeyDAOGBQMZTVUTPZ-UHFFFAOYSA-N
XLogP1.74
TPSA45.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.43
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-N-methyl-1-N-[(1-methylpyrrolidin-3-yl)methyl]-1-pyridin-2-ylbutane-1,2-diamine?
The IUPAC name of 1-N-methyl-1-N-[(1-methylpyrrolidin-3-yl)methyl]-1-pyridin-2-ylbutane-1,2-diamine (CID 63275880) is 1-N-methyl-1-N-[(1-methylpyrrolidin-3-yl)methyl]-1-pyridin-2-ylbutane-1,2-diamine.
What is the SMILES notation for 1-N-methyl-1-N-[(1-methylpyrrolidin-3-yl)methyl]-1-pyridin-2-ylbutane-1,2-diamine?
The canonical SMILES for 1-N-methyl-1-N-[(1-methylpyrrolidin-3-yl)methyl]-1-pyridin-2-ylbutane-1,2-diamine is CCC(N)C(c1ccccn1)N(C)CC1CCN(C)C1.
What is the InChIKey of 1-N-methyl-1-N-[(1-methylpyrrolidin-3-yl)methyl]-1-pyridin-2-ylbutane-1,2-diamine?
The InChIKey is DAOGBQMZTVUTPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4/c1-4-14(17)16(15-7-5-6-9-18-15)20(3)12-13-8-10-19(2)11-13/h5-7,9,13-14,16H,4,8,10-12,17H2,1-3H3.
What are the key properties of 1-N-methyl-1-N-[(1-methylpyrrolidin-3-yl)methyl]-1-pyridin-2-ylbutane-1,2-diamine?
1-N-methyl-1-N-[(1-methylpyrrolidin-3-yl)methyl]-1-pyridin-2-ylbutane-1,2-diamine has a molecular weight of 276.43 g/mol, XLogP of 1.74, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-methyl-1-N-[(1-methylpyrrolidin-3-yl)methyl]-1-pyridin-2-ylbutane-1,2-diamine is sourced from PubChem (CID 63275880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).