2-N-methyl-1-phenyl-2-N-(2-pyrrolidin-1-ylethyl)butane-1,2-diamine

C17H29N3 — CID 63206567

IUPAC2-N-methyl-1-phenyl-2-N-(2-pyrrolidin-1-ylethyl)butane-1,2-diamine
SMILESCCC(C(N)c1ccccc1)N(C)CCN1CCCC1
InChIInChI=1S/C17H29N3/c1-3-16(17(18)15-9-5-4-6-10-15)19(2)13-14-20-11-7-8-12-20/h4-6,9-10,16-17H,3,7-8,11-14,18H2,1-2H3
InChIKeyGBBZKQBGSABSLS-UHFFFAOYSA-N
MW275.44 g/mol
LogP2.49
Rot. Bonds7

About 2-N-methyl-1-phenyl-2-N-(2-pyrrolidin-1-ylethyl)butane-1,2-diamine

2-N-methyl-1-phenyl-2-N-(2-pyrrolidin-1-ylethyl)butane-1,2-diamine (PubChem CID 63206567) has the molecular formula C17H29N3 and a molecular weight of 275.44 g/mol. Its IUPAC name is 2-N-methyl-1-phenyl-2-N-(2-pyrrolidin-1-ylethyl)butane-1,2-diamine.

Molecular Properties

Compound Name2-N-methyl-1-phenyl-2-N-(2-pyrrolidin-1-ylethyl)butane-1,2-diamine
PubChem CID63206567
Molecular FormulaC17H29N3
Molecular Weight275.44 g/mol
Exact Mass275.24
IUPAC Name2-N-methyl-1-phenyl-2-N-(2-pyrrolidin-1-ylethyl)butane-1,2-diamine
SMILESCCC(C(N)c1ccccc1)N(C)CCN1CCCC1
InChIInChI=1S/C17H29N3/c1-3-16(17(18)15-9-5-4-6-10-15)19(2)13-14-20-11-7-8-12-20/h4-6,9-10,16-17H,3,7-8,11-14,18H2,1-2H3
InChIKeyGBBZKQBGSABSLS-UHFFFAOYSA-N
XLogP2.49
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.44
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-N-methyl-1-phenyl-2-N-(2-pyrrolidin-1-ylethyl)butane-1,2-diamine?
The IUPAC name of 2-N-methyl-1-phenyl-2-N-(2-pyrrolidin-1-ylethyl)butane-1,2-diamine (CID 63206567) is 2-N-methyl-1-phenyl-2-N-(2-pyrrolidin-1-ylethyl)butane-1,2-diamine.
What is the SMILES notation for 2-N-methyl-1-phenyl-2-N-(2-pyrrolidin-1-ylethyl)butane-1,2-diamine?
The canonical SMILES for 2-N-methyl-1-phenyl-2-N-(2-pyrrolidin-1-ylethyl)butane-1,2-diamine is CCC(C(N)c1ccccc1)N(C)CCN1CCCC1.
What is the InChIKey of 2-N-methyl-1-phenyl-2-N-(2-pyrrolidin-1-ylethyl)butane-1,2-diamine?
The InChIKey is GBBZKQBGSABSLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3/c1-3-16(17(18)15-9-5-4-6-10-15)19(2)13-14-20-11-7-8-12-20/h4-6,9-10,16-17H,3,7-8,11-14,18H2,1-2H3.
What are the key properties of 2-N-methyl-1-phenyl-2-N-(2-pyrrolidin-1-ylethyl)butane-1,2-diamine?
2-N-methyl-1-phenyl-2-N-(2-pyrrolidin-1-ylethyl)butane-1,2-diamine has a molecular weight of 275.44 g/mol, XLogP of 2.49, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-methyl-1-phenyl-2-N-(2-pyrrolidin-1-ylethyl)butane-1,2-diamine is sourced from PubChem (CID 63206567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).