3-amino-2-methyl-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide

C17H27N3O — CID 120502633

IUPAC3-amino-2-methyl-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide
SMILESCC(N)C(C)C(=O)NCc1ccccc1CN1CCCC1
InChIInChI=1S/C17H27N3O/c1-13(14(2)18)17(21)19-11-15-7-3-4-8-16(15)12-20-9-5-6-10-20/h3-4,7-8,13-14H,5-6,9-12,18H2,1-2H3,(H,19,21)
InChIKeySDCVWFGQPLNZLN-UHFFFAOYSA-N
MW289.42 g/mol
LogP1.88
Rot. Bonds6

About 3-amino-2-methyl-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide

3-amino-2-methyl-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide (PubChem CID 120502633) has the molecular formula C17H27N3O and a molecular weight of 289.42 g/mol. Its IUPAC name is 3-amino-2-methyl-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide.

Molecular Properties

Compound Name3-amino-2-methyl-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide
PubChem CID120502633
Molecular FormulaC17H27N3O
Molecular Weight289.42 g/mol
Exact Mass289.22
IUPAC Name3-amino-2-methyl-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide
SMILESCC(N)C(C)C(=O)NCc1ccccc1CN1CCCC1
InChIInChI=1S/C17H27N3O/c1-13(14(2)18)17(21)19-11-15-7-3-4-8-16(15)12-20-9-5-6-10-20/h3-4,7-8,13-14H,5-6,9-12,18H2,1-2H3,(H,19,21)
InChIKeySDCVWFGQPLNZLN-UHFFFAOYSA-N
XLogP1.88
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-amino-3,3-dimethyl-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide
CID 119836532
3-amino-2-methyl-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide;dihydrochloride
CID 120502898
4-amino-N-[[2-(azepan-1-ylmethyl)phenyl]methyl]pentanamide
CID 120565155
3-amino-N-[(2-hydroxyphenyl)methyl]-2-methylbutanamide
CID 114332302
(2S)-2-(4-methylphenyl)sulfanyl-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide
CID 92804145
2-phenoxy-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]propanamide
CID 51237843
4-propan-2-yl-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzamide
CID 9142470
2-(4-methoxyphenoxy)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide
CID 51327763
(2S)-2-phenyl-2-pyrrolidin-1-yl-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide
CID 52523009
(2R)-2-amino-N-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]propanamide;trihydrochloride
CID 119902129
(2R)-2-(4-fluorophenoxy)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide
CID 31644449
2-amino-N-[[2-(azepan-1-ylmethyl)phenyl]methyl]-2-(oxan-4-yl)acetamide
CID 120799386

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-methyl-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide?
The IUPAC name of 3-amino-2-methyl-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide (CID 120502633) is 3-amino-2-methyl-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide.
What is the SMILES notation for 3-amino-2-methyl-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide?
The canonical SMILES for 3-amino-2-methyl-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide is CC(N)C(C)C(=O)NCc1ccccc1CN1CCCC1.
What is the InChIKey of 3-amino-2-methyl-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide?
The InChIKey is SDCVWFGQPLNZLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O/c1-13(14(2)18)17(21)19-11-15-7-3-4-8-16(15)12-20-9-5-6-10-20/h3-4,7-8,13-14H,5-6,9-12,18H2,1-2H3,(H,19,21).
What are the key properties of 3-amino-2-methyl-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide?
3-amino-2-methyl-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide has a molecular weight of 289.42 g/mol, XLogP of 1.88, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-methyl-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide is sourced from PubChem (CID 120502633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).