2-benzyl-2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]butan-1-amine

C18H31N3 — CID 79008804

IUPAC2-benzyl-2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]butan-1-amine
SMILESCCC(CN)(Cc1ccccc1)N1CCCC1CN(C)C
InChIInChI=1S/C18H31N3/c1-4-18(15-19,13-16-9-6-5-7-10-16)21-12-8-11-17(21)14-20(2)3/h5-7,9-10,17H,4,8,11-15,19H2,1-3H3
InChIKeyFBHHJOKEFXUTDJ-UHFFFAOYSA-N
MW289.47 g/mol
LogP2.36
Rot. Bonds7

About 2-benzyl-2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]butan-1-amine

2-benzyl-2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]butan-1-amine (PubChem CID 79008804) has the molecular formula C18H31N3 and a molecular weight of 289.47 g/mol. Its IUPAC name is 2-benzyl-2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]butan-1-amine.

Molecular Properties

Compound Name2-benzyl-2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]butan-1-amine
PubChem CID79008804
Molecular FormulaC18H31N3
Molecular Weight289.47 g/mol
Exact Mass289.25
IUPAC Name2-benzyl-2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]butan-1-amine
SMILESCCC(CN)(Cc1ccccc1)N1CCCC1CN(C)C
InChIInChI=1S/C18H31N3/c1-4-18(15-19,13-16-9-6-5-7-10-16)21-12-8-11-17(21)14-20(2)3/h5-7,9-10,17H,4,8,11-15,19H2,1-3H3
InChIKeyFBHHJOKEFXUTDJ-UHFFFAOYSA-N
XLogP2.36
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.47
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]butan-1-amine?
The IUPAC name of 2-benzyl-2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]butan-1-amine (CID 79008804) is 2-benzyl-2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]butan-1-amine.
What is the SMILES notation for 2-benzyl-2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]butan-1-amine?
The canonical SMILES for 2-benzyl-2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]butan-1-amine is CCC(CN)(Cc1ccccc1)N1CCCC1CN(C)C.
What is the InChIKey of 2-benzyl-2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]butan-1-amine?
The InChIKey is FBHHJOKEFXUTDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3/c1-4-18(15-19,13-16-9-6-5-7-10-16)21-12-8-11-17(21)14-20(2)3/h5-7,9-10,17H,4,8,11-15,19H2,1-3H3.
What are the key properties of 2-benzyl-2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]butan-1-amine?
2-benzyl-2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]butan-1-amine has a molecular weight of 289.47 g/mol, XLogP of 2.36, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]butan-1-amine is sourced from PubChem (CID 79008804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).