[(2S)-1-[(4-iodophenyl)methyl]pyrrolidin-2-yl]methanamine

C12H17IN2 — CID 90478034

IUPAC[(2S)-1-[(4-iodophenyl)methyl]pyrrolidin-2-yl]methanamine
SMILESNC[C@@H]1CCCN1Cc1ccc(I)cc1
InChIInChI=1S/C12H17IN2/c13-11-5-3-10(4-6-11)9-15-7-1-2-12(15)8-14/h3-6,12H,1-2,7-9,14H2/t12-/m0/s1
InChIKeyYKDLYSARECBXAQ-LBPRGKRZSA-N
MW316.19 g/mol
LogP2.21
Rot. Bonds3

About [(2S)-1-[(4-iodophenyl)methyl]pyrrolidin-2-yl]methanamine

[(2S)-1-[(4-iodophenyl)methyl]pyrrolidin-2-yl]methanamine (PubChem CID 90478034) has the molecular formula C12H17IN2 and a molecular weight of 316.19 g/mol. Its IUPAC name is [(2S)-1-[(4-iodophenyl)methyl]pyrrolidin-2-yl]methanamine.

Molecular Properties

Compound Name[(2S)-1-[(4-iodophenyl)methyl]pyrrolidin-2-yl]methanamine
PubChem CID90478034
Molecular FormulaC12H17IN2
Molecular Weight316.19 g/mol
Exact Mass316.04
IUPAC Name[(2S)-1-[(4-iodophenyl)methyl]pyrrolidin-2-yl]methanamine
SMILESNC[C@@H]1CCCN1Cc1ccc(I)cc1
InChIInChI=1S/C12H17IN2/c13-11-5-3-10(4-6-11)9-15-7-1-2-12(15)8-14/h3-6,12H,1-2,7-9,14H2/t12-/m0/s1
InChIKeyYKDLYSARECBXAQ-LBPRGKRZSA-N
XLogP2.21
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.19
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-1-[(4-fluorophenyl)methyl]pyrrolidin-2-yl]methanamine
CID 14709038
2-(chloromethyl)-1-[(4-iodophenyl)methyl]pyrrolidine
CID 65489547
[(2S)-1-benzylpyrrolidin-2-yl]methanamine;hydrochloride
CID 22856183
[1-[(4-chlorophenyl)methyl]piperidin-2-yl]methanamine
CID 23074040
[1-[[4-(difluoromethyl)phenyl]methyl]pyrrolidin-2-yl]methanamine
CID 115524682
[1-[(4-bromophenyl)methyl]piperidin-2-yl]methanamine;hydrochloride
CID 119916130
[1-[(4-fluorophenyl)methyl]piperidin-2-yl]methanamine;hydrochloride
CID 119916113
2-(3-bromopropyl)-1-[(4-iodophenyl)methyl]pyrrolidine
CID 80690776
[1-[(4-chloro-3-fluorophenyl)methyl]pyrrolidin-2-yl]methanamine
CID 115311652
[1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-yl]methanamine;hydrochloride
CID 119927174
[1-[(4-pyrazol-1-ylphenyl)methyl]pyrrolidin-2-yl]methanamine
CID 81492961
[1-[(4-bromo-3-methylphenyl)methyl]pyrrolidin-2-yl]methanamine
CID 115311730

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(4-iodophenyl)methyl]pyrrolidin-2-yl]methanamine?
The IUPAC name of [(2S)-1-[(4-iodophenyl)methyl]pyrrolidin-2-yl]methanamine (CID 90478034) is [(2S)-1-[(4-iodophenyl)methyl]pyrrolidin-2-yl]methanamine.
What is the SMILES notation for [(2S)-1-[(4-iodophenyl)methyl]pyrrolidin-2-yl]methanamine?
The canonical SMILES for [(2S)-1-[(4-iodophenyl)methyl]pyrrolidin-2-yl]methanamine is NC[C@@H]1CCCN1Cc1ccc(I)cc1.
What is the InChIKey of [(2S)-1-[(4-iodophenyl)methyl]pyrrolidin-2-yl]methanamine?
The InChIKey is YKDLYSARECBXAQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H17IN2/c13-11-5-3-10(4-6-11)9-15-7-1-2-12(15)8-14/h3-6,12H,1-2,7-9,14H2/t12-/m0/s1.
What are the key properties of [(2S)-1-[(4-iodophenyl)methyl]pyrrolidin-2-yl]methanamine?
[(2S)-1-[(4-iodophenyl)methyl]pyrrolidin-2-yl]methanamine has a molecular weight of 316.19 g/mol, XLogP of 2.21, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(4-iodophenyl)methyl]pyrrolidin-2-yl]methanamine is sourced from PubChem (CID 90478034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).