(3S)-N-[(2,4-dichlorophenyl)methyl]-1-(5-iodo-2-pyridinyl)pyrrolidin-3-amine

C16H16Cl2IN3 — CID 66854641

IUPAC(3S)-N-[(2,4-dichlorophenyl)methyl]-1-(5-iodo-2-pyridinyl)pyrrolidin-3-amine
SMILESClc1ccc(CN[C@H]2CCN(c3ccc(I)cn3)C2)c(Cl)c1
InChIInChI=1S/C16H16Cl2IN3/c17-12-2-1-11(15(18)7-12)8-20-14-5-6-22(10-14)16-4-3-13(19)9-21-16/h1-4,7,9,14,20H,5-6,8,10H2/t14-/m0/s1
InChIKeyWIORBUMEWTWWRA-AWEZNQCLSA-N
MW448.14 g/mol
LogP4.36
Rot. Bonds4

About (3S)-N-[(2,4-dichlorophenyl)methyl]-1-(5-iodo-2-pyridinyl)pyrrolidin-3-amine

(3S)-N-[(2,4-dichlorophenyl)methyl]-1-(5-iodo-2-pyridinyl)pyrrolidin-3-amine (PubChem CID 66854641) has the molecular formula C16H16Cl2IN3 and a molecular weight of 448.14 g/mol. Its IUPAC name is (3S)-N-[(2,4-dichlorophenyl)methyl]-1-(5-iodo-2-pyridinyl)pyrrolidin-3-amine.

Molecular Properties

Compound Name(3S)-N-[(2,4-dichlorophenyl)methyl]-1-(5-iodo-2-pyridinyl)pyrrolidin-3-amine
PubChem CID66854641
Molecular FormulaC16H16Cl2IN3
Molecular Weight448.14 g/mol
Exact Mass446.98
IUPAC Name(3S)-N-[(2,4-dichlorophenyl)methyl]-1-(5-iodo-2-pyridinyl)pyrrolidin-3-amine
SMILESClc1ccc(CN[C@H]2CCN(c3ccc(I)cn3)C2)c(Cl)c1
InChIInChI=1S/C16H16Cl2IN3/c17-12-2-1-11(15(18)7-12)8-20-14-5-6-22(10-14)16-4-3-13(19)9-21-16/h1-4,7,9,14,20H,5-6,8,10H2/t14-/m0/s1
InChIKeyWIORBUMEWTWWRA-AWEZNQCLSA-N
XLogP4.36
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.14
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-[(2,4-dichlorophenyl)methyl]-1-(5-ethylpyrimidin-2-yl)pyrrolidin-3-amine
CID 68963336
2-[(3S)-3-[(2,4-dichlorophenyl)methylamino]pyrrolidin-1-yl]-1,3-thiazole-5-carbonitrile
CID 68957374
(3S)-1-(5-chloro-2-pyridinyl)-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine
CID 59860364
N-[(4-chloro-2-methylphenyl)methyl]-1-(5-nitro-2-pyridinyl)pyrrolidin-3-amine
CID 143217167
N-[(2,4-dichlorophenyl)methyl]-1-(5-fluoro-4-methoxypyrimidin-2-yl)pyrrolidin-3-amine
CID 66855357
(3S)-N-[(2,4-dichlorophenyl)methyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-amine;hydrochloride
CID 87635490
N-[(2,4-dichlorophenyl)methyl]-1-(3-nitro-2-pyridinyl)pyrrolidin-3-amine
CID 68962708
N-[(2,4-dichlorophenyl)methyl]-1-(5-nitrothiophen-2-yl)pyrrolidin-3-amine
CID 77197484
N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-amine
CID 87635860
1-(5-bromo-2-pyridinyl)-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine;hydrochloride
CID 87635685
6-[4-[(2-chlorophenyl)methylamino]piperidin-1-yl]pyridine-3-carbonitrile
CID 119110752
(3S)-N-[(2-chloro-4-fluorophenyl)methyl]-1-pyridazin-3-ylpiperidin-3-amine
CID 129375184

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(2,4-dichlorophenyl)methyl]-1-(5-iodo-2-pyridinyl)pyrrolidin-3-amine?
The IUPAC name of (3S)-N-[(2,4-dichlorophenyl)methyl]-1-(5-iodo-2-pyridinyl)pyrrolidin-3-amine (CID 66854641) is (3S)-N-[(2,4-dichlorophenyl)methyl]-1-(5-iodo-2-pyridinyl)pyrrolidin-3-amine.
What is the SMILES notation for (3S)-N-[(2,4-dichlorophenyl)methyl]-1-(5-iodo-2-pyridinyl)pyrrolidin-3-amine?
The canonical SMILES for (3S)-N-[(2,4-dichlorophenyl)methyl]-1-(5-iodo-2-pyridinyl)pyrrolidin-3-amine is Clc1ccc(CN[C@H]2CCN(c3ccc(I)cn3)C2)c(Cl)c1.
What is the InChIKey of (3S)-N-[(2,4-dichlorophenyl)methyl]-1-(5-iodo-2-pyridinyl)pyrrolidin-3-amine?
The InChIKey is WIORBUMEWTWWRA-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H16Cl2IN3/c17-12-2-1-11(15(18)7-12)8-20-14-5-6-22(10-14)16-4-3-13(19)9-21-16/h1-4,7,9,14,20H,5-6,8,10H2/t14-/m0/s1.
What are the key properties of (3S)-N-[(2,4-dichlorophenyl)methyl]-1-(5-iodo-2-pyridinyl)pyrrolidin-3-amine?
(3S)-N-[(2,4-dichlorophenyl)methyl]-1-(5-iodo-2-pyridinyl)pyrrolidin-3-amine has a molecular weight of 448.14 g/mol, XLogP of 4.36, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(2,4-dichlorophenyl)methyl]-1-(5-iodo-2-pyridinyl)pyrrolidin-3-amine is sourced from PubChem (CID 66854641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).