4-[[3-(1-aminoethyl)pyrrolidin-1-yl]methyl]benzamide

C14H21N3O — CID 112630317

IUPAC4-[[3-(1-aminoethyl)pyrrolidin-1-yl]methyl]benzamide
SMILESCC(N)C1CCN(Cc2ccc(C(N)=O)cc2)C1
InChIInChI=1S/C14H21N3O/c1-10(15)13-6-7-17(9-13)8-11-2-4-12(5-3-11)14(16)18/h2-5,10,13H,6-9,15H2,1H3,(H2,16,18)
InChIKeySWMKWZCZBIUQNE-UHFFFAOYSA-N
MW247.34 g/mol
LogP0.95
Rot. Bonds4

About 4-[[3-(1-aminoethyl)pyrrolidin-1-yl]methyl]benzamide

4-[[3-(1-aminoethyl)pyrrolidin-1-yl]methyl]benzamide (PubChem CID 112630317) has the molecular formula C14H21N3O and a molecular weight of 247.34 g/mol. Its IUPAC name is 4-[[3-(1-aminoethyl)pyrrolidin-1-yl]methyl]benzamide.

Molecular Properties

Compound Name4-[[3-(1-aminoethyl)pyrrolidin-1-yl]methyl]benzamide
PubChem CID112630317
Molecular FormulaC14H21N3O
Molecular Weight247.34 g/mol
Exact Mass247.17
IUPAC Name4-[[3-(1-aminoethyl)pyrrolidin-1-yl]methyl]benzamide
SMILESCC(N)C1CCN(Cc2ccc(C(N)=O)cc2)C1
InChIInChI=1S/C14H21N3O/c1-10(15)13-6-7-17(9-13)8-11-2-4-12(5-3-11)14(16)18/h2-5,10,13H,6-9,15H2,1H3,(H2,16,18)
InChIKeySWMKWZCZBIUQNE-UHFFFAOYSA-N
XLogP0.95
TPSA72.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]ethanamine
CID 83980773
1-[1-[(4-cyclopropylphenyl)methyl]pyrrolidin-3-yl]ethanamine
CID 103975660
(1S)-1-[(3S)-1-benzylpyrrolidin-3-yl]ethanamine;dihydrochloride
CID 71741811
3-[[3-(1-aminoethyl)piperidin-1-yl]methyl]benzamide;hydrochloride
CID 119925700
1-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]ethanamine
CID 112630040
N-[4-[[4-(1-aminoethyl)piperidin-1-yl]methyl]phenyl]acetamide
CID 63596528
1-[1-[(6-chloro-3-pyridinyl)methyl]pyrrolidin-3-yl]ethanamine
CID 112630186
4-[[3-(1-aminoethyl)piperidin-1-yl]methyl]-3-methylbenzamide
CID 114484857
4-[(4-propan-2-ylpiperidin-1-yl)methyl]benzoic acid
CID 103498140
1-[1-[(4-chloro-3-fluorophenyl)methyl]pyrrolidin-3-yl]ethanamine
CID 113360661
4-[(3-aminopiperidin-1-yl)methyl]benzamide
CID 61295537
1-[1-(naphthalen-2-ylmethyl)pyrrolidin-3-yl]ethanamine
CID 112630094

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(1-aminoethyl)pyrrolidin-1-yl]methyl]benzamide?
The IUPAC name of 4-[[3-(1-aminoethyl)pyrrolidin-1-yl]methyl]benzamide (CID 112630317) is 4-[[3-(1-aminoethyl)pyrrolidin-1-yl]methyl]benzamide.
What is the SMILES notation for 4-[[3-(1-aminoethyl)pyrrolidin-1-yl]methyl]benzamide?
The canonical SMILES for 4-[[3-(1-aminoethyl)pyrrolidin-1-yl]methyl]benzamide is CC(N)C1CCN(Cc2ccc(C(N)=O)cc2)C1.
What is the InChIKey of 4-[[3-(1-aminoethyl)pyrrolidin-1-yl]methyl]benzamide?
The InChIKey is SWMKWZCZBIUQNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O/c1-10(15)13-6-7-17(9-13)8-11-2-4-12(5-3-11)14(16)18/h2-5,10,13H,6-9,15H2,1H3,(H2,16,18).
What are the key properties of 4-[[3-(1-aminoethyl)pyrrolidin-1-yl]methyl]benzamide?
4-[[3-(1-aminoethyl)pyrrolidin-1-yl]methyl]benzamide has a molecular weight of 247.34 g/mol, XLogP of 0.95, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(1-aminoethyl)pyrrolidin-1-yl]methyl]benzamide is sourced from PubChem (CID 112630317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).