N-[(1R)-1-phenylethyl]-3,4-dihydro-2H-pyrrol-1-ium-5-amine

C12H17N2+ — CID 2319890

IUPACN-[(1R)-1-phenylethyl]-3,4-dihydro-2H-pyrrol-1-ium-5-amine
SMILESC[C@@H](NC1=[NH+]CCC1)c1ccccc1
InChIInChI=1S/C12H16N2/c1-10(11-6-3-2-4-7-11)14-12-8-5-9-13-12/h2-4,6-7,10H,5,8-9H2,1H3,(H,13,14)/p+1/t10-/m1/s1
InChIKeyWXMWYKHNRNMBOA-SNVBAGLBSA-O
MW189.28 g/mol
LogP0.61
Rot. Bonds2

About N-[(1R)-1-phenylethyl]-3,4-dihydro-2H-pyrrol-1-ium-5-amine

N-[(1R)-1-phenylethyl]-3,4-dihydro-2H-pyrrol-1-ium-5-amine (PubChem CID 2319890) has the molecular formula C12H17N2+ and a molecular weight of 189.28 g/mol. Its IUPAC name is N-[(1R)-1-phenylethyl]-3,4-dihydro-2H-pyrrol-1-ium-5-amine.

Molecular Properties

Compound NameN-[(1R)-1-phenylethyl]-3,4-dihydro-2H-pyrrol-1-ium-5-amine
PubChem CID2319890
Molecular FormulaC12H17N2+
Molecular Weight189.28 g/mol
Exact Mass189.14
IUPAC NameN-[(1R)-1-phenylethyl]-3,4-dihydro-2H-pyrrol-1-ium-5-amine
SMILESC[C@@H](NC1=[NH+]CCC1)c1ccccc1
InChIInChI=1S/C12H16N2/c1-10(11-6-3-2-4-7-11)14-12-8-5-9-13-12/h2-4,6-7,10H,5,8-9H2,1H3,(H,13,14)/p+1/t10-/m1/s1
InChIKeyWXMWYKHNRNMBOA-SNVBAGLBSA-O
XLogP0.61
TPSA26.00 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.28
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

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N-[(1R)-1-phenylethyl]propan-2-amine;hydrochloride
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2-phenyl-N-(1-phenylethyl)aniline
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(1S)-1-cyclopentyl-N-[(1R)-1-phenylethyl]ethanamine
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1-N,1-N'-bis[(1R)-1-phenylethyl]ethane-1,1-diamine
CID 59070989
1-N,2-N-bis(1-phenylethyl)cyclopentane-1,2-diamine
CID 23154294
2,6-dichloro-N-(1-phenylethyl)aniline
CID 65467797
4-N-[(1R)-1-phenylethyl]benzene-1,4-diamine
CID 28902579
N-(1-phenylethyl)cyclododecanamine
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CID 43195985

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-phenylethyl]-3,4-dihydro-2H-pyrrol-1-ium-5-amine?
The IUPAC name of N-[(1R)-1-phenylethyl]-3,4-dihydro-2H-pyrrol-1-ium-5-amine (CID 2319890) is N-[(1R)-1-phenylethyl]-3,4-dihydro-2H-pyrrol-1-ium-5-amine.
What is the SMILES notation for N-[(1R)-1-phenylethyl]-3,4-dihydro-2H-pyrrol-1-ium-5-amine?
The canonical SMILES for N-[(1R)-1-phenylethyl]-3,4-dihydro-2H-pyrrol-1-ium-5-amine is C[C@@H](NC1=[NH+]CCC1)c1ccccc1.
What is the InChIKey of N-[(1R)-1-phenylethyl]-3,4-dihydro-2H-pyrrol-1-ium-5-amine?
The InChIKey is WXMWYKHNRNMBOA-SNVBAGLBSA-O. The full InChI is InChI=1S/C12H16N2/c1-10(11-6-3-2-4-7-11)14-12-8-5-9-13-12/h2-4,6-7,10H,5,8-9H2,1H3,(H,13,14)/p+1/t10-/m1/s1.
What are the key properties of N-[(1R)-1-phenylethyl]-3,4-dihydro-2H-pyrrol-1-ium-5-amine?
N-[(1R)-1-phenylethyl]-3,4-dihydro-2H-pyrrol-1-ium-5-amine has a molecular weight of 189.28 g/mol, XLogP of 0.61, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-phenylethyl]-3,4-dihydro-2H-pyrrol-1-ium-5-amine is sourced from PubChem (CID 2319890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).