N-[(1S)-1-[(3R)-1-tert-butylpyrrolidin-3-yl]ethyl]-2-methyl-2-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-amine

C20H42N4 — CID 130292986

IUPACN-[(1S)-1-[(3R)-1-tert-butylpyrrolidin-3-yl]ethyl]-2-methyl-2-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-amine
SMILESCNCC1CCN(C(C)(C)CN[C@@H](C)[C@@H]2CCN(C(C)(C)C)C2)C1
InChIInChI=1S/C20H42N4/c1-16(18-9-11-23(14-18)19(2,3)4)22-15-20(5,6)24-10-8-17(13-24)12-21-7/h16-18,21-22H,8-15H2,1-7H3/t16-,17?,18+/m0/s1
InChIKeyOCQNFMCILRNKKS-PXKIYYGHSA-N
MW338.58 g/mol
LogP2.40
Rot. Bonds7

About N-[(1S)-1-[(3R)-1-tert-butylpyrrolidin-3-yl]ethyl]-2-methyl-2-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-amine

N-[(1S)-1-[(3R)-1-tert-butylpyrrolidin-3-yl]ethyl]-2-methyl-2-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-amine (PubChem CID 130292986) has the molecular formula C20H42N4 and a molecular weight of 338.58 g/mol. Its IUPAC name is N-[(1S)-1-[(3R)-1-tert-butylpyrrolidin-3-yl]ethyl]-2-methyl-2-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-amine.

Molecular Properties

Compound NameN-[(1S)-1-[(3R)-1-tert-butylpyrrolidin-3-yl]ethyl]-2-methyl-2-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-amine
PubChem CID130292986
Molecular FormulaC20H42N4
Molecular Weight338.58 g/mol
Exact Mass338.34
IUPAC NameN-[(1S)-1-[(3R)-1-tert-butylpyrrolidin-3-yl]ethyl]-2-methyl-2-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-amine
SMILESCNCC1CCN(C(C)(C)CN[C@@H](C)[C@@H]2CCN(C(C)(C)C)C2)C1
InChIInChI=1S/C20H42N4/c1-16(18-9-11-23(14-18)19(2,3)4)22-15-20(5,6)24-10-8-17(13-24)12-21-7/h16-18,21-22H,8-15H2,1-7H3/t16-,17?,18+/m0/s1
InChIKeyOCQNFMCILRNKKS-PXKIYYGHSA-N
XLogP2.40
TPSA30.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.58
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[(3R)-1-tert-butylpyrrolidin-3-yl]ethyl]-2-methyl-2-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-amine?
The IUPAC name of N-[(1S)-1-[(3R)-1-tert-butylpyrrolidin-3-yl]ethyl]-2-methyl-2-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-amine (CID 130292986) is N-[(1S)-1-[(3R)-1-tert-butylpyrrolidin-3-yl]ethyl]-2-methyl-2-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-amine.
What is the SMILES notation for N-[(1S)-1-[(3R)-1-tert-butylpyrrolidin-3-yl]ethyl]-2-methyl-2-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-amine?
The canonical SMILES for N-[(1S)-1-[(3R)-1-tert-butylpyrrolidin-3-yl]ethyl]-2-methyl-2-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-amine is CNCC1CCN(C(C)(C)CN[C@@H](C)[C@@H]2CCN(C(C)(C)C)C2)C1.
What is the InChIKey of N-[(1S)-1-[(3R)-1-tert-butylpyrrolidin-3-yl]ethyl]-2-methyl-2-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-amine?
The InChIKey is OCQNFMCILRNKKS-PXKIYYGHSA-N. The full InChI is InChI=1S/C20H42N4/c1-16(18-9-11-23(14-18)19(2,3)4)22-15-20(5,6)24-10-8-17(13-24)12-21-7/h16-18,21-22H,8-15H2,1-7H3/t16-,17?,18+/m0/s1.
What are the key properties of N-[(1S)-1-[(3R)-1-tert-butylpyrrolidin-3-yl]ethyl]-2-methyl-2-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-amine?
N-[(1S)-1-[(3R)-1-tert-butylpyrrolidin-3-yl]ethyl]-2-methyl-2-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-amine has a molecular weight of 338.58 g/mol, XLogP of 2.40, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[(3R)-1-tert-butylpyrrolidin-3-yl]ethyl]-2-methyl-2-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-amine is sourced from PubChem (CID 130292986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).