N-tert-butyl-N'-[(4-fluoro-2-iodophenyl)methyl]-N'-methylethane-1,2-diamine

C14H22FIN2 — CID 114029256

IUPACN-tert-butyl-N'-[(4-fluoro-2-iodophenyl)methyl]-N'-methylethane-1,2-diamine
SMILESCN(CCNC(C)(C)C)Cc1ccc(F)cc1I
InChIInChI=1S/C14H22FIN2/c1-14(2,3)17-7-8-18(4)10-11-5-6-12(15)9-13(11)16/h5-6,9,17H,7-8,10H2,1-4H3
InChIKeyYUHKOKZGPVVIOL-UHFFFAOYSA-N
MW364.25 g/mol
LogP3.25
Rot. Bonds5

About N-tert-butyl-N'-[(4-fluoro-2-iodophenyl)methyl]-N'-methylethane-1,2-diamine

N-tert-butyl-N'-[(4-fluoro-2-iodophenyl)methyl]-N'-methylethane-1,2-diamine (PubChem CID 114029256) has the molecular formula C14H22FIN2 and a molecular weight of 364.25 g/mol. Its IUPAC name is N-tert-butyl-N'-[(4-fluoro-2-iodophenyl)methyl]-N'-methylethane-1,2-diamine.

Molecular Properties

Compound NameN-tert-butyl-N'-[(4-fluoro-2-iodophenyl)methyl]-N'-methylethane-1,2-diamine
PubChem CID114029256
Molecular FormulaC14H22FIN2
Molecular Weight364.25 g/mol
Exact Mass364.08
IUPAC NameN-tert-butyl-N'-[(4-fluoro-2-iodophenyl)methyl]-N'-methylethane-1,2-diamine
SMILESCN(CCNC(C)(C)C)Cc1ccc(F)cc1I
InChIInChI=1S/C14H22FIN2/c1-14(2,3)17-7-8-18(4)10-11-5-6-12(15)9-13(11)16/h5-6,9,17H,7-8,10H2,1-4H3
InChIKeyYUHKOKZGPVVIOL-UHFFFAOYSA-N
XLogP3.25
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.25
LogP ≤ 53.25
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

1-Benzylpiperazine
CID 75994
Isopropylbenzylamine
CID 66024
N-Ethylbenzylamine
CID 84352
N-(1,1-Dimethylethyl)benzenemethanamine
CID 76908
1-(3-Fluorobenzyl)piperazine
CID 903813
N-Propylbenzylamine
CID 74850
1-(4-Fluorobenzyl)piperazine
CID 796563
1-Methyl-3-phenylpiperazine
CID 2760009
1,2-Ethanediamine, N1,N1-dimethyl-N2-(phenylmethyl)-
CID 66029
N-Butylbenzylamine
CID 75467
N-Benzylethylenediamine
CID 77801
N-Butyl-alpha-methylbenzenemethanamine
CID 21518

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-N'-[(4-fluoro-2-iodophenyl)methyl]-N'-methylethane-1,2-diamine?
The IUPAC name of N-tert-butyl-N'-[(4-fluoro-2-iodophenyl)methyl]-N'-methylethane-1,2-diamine (CID 114029256) is N-tert-butyl-N'-[(4-fluoro-2-iodophenyl)methyl]-N'-methylethane-1,2-diamine.
What is the SMILES notation for N-tert-butyl-N'-[(4-fluoro-2-iodophenyl)methyl]-N'-methylethane-1,2-diamine?
The canonical SMILES for N-tert-butyl-N'-[(4-fluoro-2-iodophenyl)methyl]-N'-methylethane-1,2-diamine is CN(CCNC(C)(C)C)Cc1ccc(F)cc1I.
What is the InChIKey of N-tert-butyl-N'-[(4-fluoro-2-iodophenyl)methyl]-N'-methylethane-1,2-diamine?
The InChIKey is YUHKOKZGPVVIOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22FIN2/c1-14(2,3)17-7-8-18(4)10-11-5-6-12(15)9-13(11)16/h5-6,9,17H,7-8,10H2,1-4H3.
What are the key properties of N-tert-butyl-N'-[(4-fluoro-2-iodophenyl)methyl]-N'-methylethane-1,2-diamine?
N-tert-butyl-N'-[(4-fluoro-2-iodophenyl)methyl]-N'-methylethane-1,2-diamine has a molecular weight of 364.25 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-N'-[(4-fluoro-2-iodophenyl)methyl]-N'-methylethane-1,2-diamine is sourced from PubChem (CID 114029256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).