(3S,4R)-1-[(1R)-1-(4-chlorophenyl)propyl]-N,N,4-trimethylpyrrolidin-3-amine

C16H25ClN2 — CID 100904795

IUPAC(3S,4R)-1-[(1R)-1-(4-chlorophenyl)propyl]-N,N,4-trimethylpyrrolidin-3-amine
SMILESCC[C@H](c1ccc(Cl)cc1)N1C[C@@H](C)[C@H](N(C)C)C1
InChIInChI=1S/C16H25ClN2/c1-5-15(13-6-8-14(17)9-7-13)19-10-12(2)16(11-19)18(3)4/h6-9,12,15-16H,5,10-11H2,1-4H3/t12-,15-,16-/m1/s1
InChIKeyYAIAQZZXRXUJQH-DAXOMENPSA-N
MW280.84 g/mol
LogP3.67
Rot. Bonds4

About (3S,4R)-1-[(1R)-1-(4-chlorophenyl)propyl]-N,N,4-trimethylpyrrolidin-3-amine

(3S,4R)-1-[(1R)-1-(4-chlorophenyl)propyl]-N,N,4-trimethylpyrrolidin-3-amine (PubChem CID 100904795) has the molecular formula C16H25ClN2 and a molecular weight of 280.84 g/mol. Its IUPAC name is (3S,4R)-1-[(1R)-1-(4-chlorophenyl)propyl]-N,N,4-trimethylpyrrolidin-3-amine.

Molecular Properties

Compound Name(3S,4R)-1-[(1R)-1-(4-chlorophenyl)propyl]-N,N,4-trimethylpyrrolidin-3-amine
PubChem CID100904795
Molecular FormulaC16H25ClN2
Molecular Weight280.84 g/mol
Exact Mass280.17
IUPAC Name(3S,4R)-1-[(1R)-1-(4-chlorophenyl)propyl]-N,N,4-trimethylpyrrolidin-3-amine
SMILESCC[C@H](c1ccc(Cl)cc1)N1C[C@@H](C)[C@H](N(C)C)C1
InChIInChI=1S/C16H25ClN2/c1-5-15(13-6-8-14(17)9-7-13)19-10-12(2)16(11-19)18(3)4/h6-9,12,15-16H,5,10-11H2,1-4H3/t12-,15-,16-/m1/s1
InChIKeyYAIAQZZXRXUJQH-DAXOMENPSA-N
XLogP3.67
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.84
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[2-amino-1-(3,5-dichlorophenyl)ethyl]-N,N,4-trimethylpyrrolidin-3-amine
CID 81465043
1-[2-amino-1-(4-ethoxyphenyl)ethyl]-N,N,4-trimethylpyrrolidin-3-amine
CID 81450937
1-[2-amino-1-(3,4-dichlorophenyl)ethyl]-N,N,4-trimethylpyrrolidin-3-amine
CID 81464318
(3aR,6aS)-5-[1-(4-chlorophenyl)propyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 114042222
1-[(1R)-1-(4-chlorophenyl)propyl]-4-methylpiperidine
CID 92967683
1-[1-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]-N,N,4-trimethylpyrrolidin-3-amine
CID 81474597
1-[1-(4-chlorophenyl)propyl]-4-methylpiperidine;hydrochloride
CID 3056499
1-[1-(4-chlorophenyl)propyl]-3-methylpiperazine
CID 65418511
N,N,4-trimethyl-1-[1-phenyl-2-(propan-2-ylamino)ethyl]pyrrolidin-3-amine
CID 81463881
1-[2-amino-1-(4-methylphenyl)butyl]-N,N,4-trimethylpyrrolidin-3-amine
CID 81450382
1-(4-chlorophenyl)-1-(3,4-dimethylpyrrolidin-1-yl)butan-2-amine
CID 79182425
1-[2-amino-1-(4-bromophenyl)butyl]-N,N,4-trimethylpyrrolidin-3-amine
CID 81451292

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-[(1R)-1-(4-chlorophenyl)propyl]-N,N,4-trimethylpyrrolidin-3-amine?
The IUPAC name of (3S,4R)-1-[(1R)-1-(4-chlorophenyl)propyl]-N,N,4-trimethylpyrrolidin-3-amine (CID 100904795) is (3S,4R)-1-[(1R)-1-(4-chlorophenyl)propyl]-N,N,4-trimethylpyrrolidin-3-amine.
What is the SMILES notation for (3S,4R)-1-[(1R)-1-(4-chlorophenyl)propyl]-N,N,4-trimethylpyrrolidin-3-amine?
The canonical SMILES for (3S,4R)-1-[(1R)-1-(4-chlorophenyl)propyl]-N,N,4-trimethylpyrrolidin-3-amine is CC[C@H](c1ccc(Cl)cc1)N1C[C@@H](C)[C@H](N(C)C)C1.
What is the InChIKey of (3S,4R)-1-[(1R)-1-(4-chlorophenyl)propyl]-N,N,4-trimethylpyrrolidin-3-amine?
The InChIKey is YAIAQZZXRXUJQH-DAXOMENPSA-N. The full InChI is InChI=1S/C16H25ClN2/c1-5-15(13-6-8-14(17)9-7-13)19-10-12(2)16(11-19)18(3)4/h6-9,12,15-16H,5,10-11H2,1-4H3/t12-,15-,16-/m1/s1.
What are the key properties of (3S,4R)-1-[(1R)-1-(4-chlorophenyl)propyl]-N,N,4-trimethylpyrrolidin-3-amine?
(3S,4R)-1-[(1R)-1-(4-chlorophenyl)propyl]-N,N,4-trimethylpyrrolidin-3-amine has a molecular weight of 280.84 g/mol, XLogP of 3.67, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-[(1R)-1-(4-chlorophenyl)propyl]-N,N,4-trimethylpyrrolidin-3-amine is sourced from PubChem (CID 100904795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).