N-[1-(4-iodophenyl)ethyl]-N',N'-dimethyl-1-phenylethane-1,2-diamine

C18H23IN2 — CID 43768392

IUPACN-[1-(4-iodophenyl)ethyl]-N',N'-dimethyl-1-phenylethane-1,2-diamine
SMILESCC(NC(CN(C)C)c1ccccc1)c1ccc(I)cc1
InChIInChI=1S/C18H23IN2/c1-14(15-9-11-17(19)12-10-15)20-18(13-21(2)3)16-7-5-4-6-8-16/h4-12,14,18,20H,13H2,1-3H3
InChIKeyNQRRVGVSZFOAIH-UHFFFAOYSA-N
MW394.30 g/mol
LogP4.24
Rot. Bonds6

About N-[1-(4-iodophenyl)ethyl]-N',N'-dimethyl-1-phenylethane-1,2-diamine

N-[1-(4-iodophenyl)ethyl]-N',N'-dimethyl-1-phenylethane-1,2-diamine (PubChem CID 43768392) has the molecular formula C18H23IN2 and a molecular weight of 394.30 g/mol. Its IUPAC name is N-[1-(4-iodophenyl)ethyl]-N',N'-dimethyl-1-phenylethane-1,2-diamine.

Molecular Properties

Compound NameN-[1-(4-iodophenyl)ethyl]-N',N'-dimethyl-1-phenylethane-1,2-diamine
PubChem CID43768392
Molecular FormulaC18H23IN2
Molecular Weight394.30 g/mol
Exact Mass394.09
IUPAC NameN-[1-(4-iodophenyl)ethyl]-N',N'-dimethyl-1-phenylethane-1,2-diamine
SMILESCC(NC(CN(C)C)c1ccccc1)c1ccc(I)cc1
InChIInChI=1S/C18H23IN2/c1-14(15-9-11-17(19)12-10-15)20-18(13-21(2)3)16-7-5-4-6-8-16/h4-12,14,18,20H,13H2,1-3H3
InChIKeyNQRRVGVSZFOAIH-UHFFFAOYSA-N
XLogP4.24
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.30
LogP ≤ 54.24
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

N',N'-dimethyl-N-[1-(3-methylphenyl)ethyl]-1-phenylethane-1,2-diamine
CID 43768398
2-N-[1-(4-iodophenyl)ethyl]-1-N,1-N,3-trimethylbutane-1,2-diamine
CID 54953620
N-butan-2-yl-N',N'-dimethyl-1-phenylethane-1,2-diamine
CID 43203953
1-phenyl-N-[(1S)-1-phenylethyl]propan-1-amine
CID 78956018
1-N,1-N,3-trimethyl-2-N-(1-phenylethyl)butane-1,2-diamine
CID 54954174
N-(1-ethylsulfonylpropan-2-yl)-N',N'-dimethyl-1-phenylethane-1,2-diamine
CID 115900683
N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-N',N'-dimethyl-1-phenylethane-1,2-diamine
CID 43110308
1-phenyl-N-[1-(4-propan-2-ylphenyl)ethyl]propan-1-amine
CID 43712916
1-[4-(dimethylamino)phenyl]-N-(1-phenylethyl)ethane-1,2-diamine
CID 65193818
3-methyl-1-phenyl-N-(1-phenylethyl)butan-1-amine
CID 43081295
3-methyl-1-phenyl-N-[(1S)-1-phenylethyl]butan-1-amine
CID 81351399
1-(4-methylphenyl)-N-[(1R)-1-phenylethyl]propan-1-amine
CID 81351883

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-iodophenyl)ethyl]-N',N'-dimethyl-1-phenylethane-1,2-diamine?
The IUPAC name of N-[1-(4-iodophenyl)ethyl]-N',N'-dimethyl-1-phenylethane-1,2-diamine (CID 43768392) is N-[1-(4-iodophenyl)ethyl]-N',N'-dimethyl-1-phenylethane-1,2-diamine.
What is the SMILES notation for N-[1-(4-iodophenyl)ethyl]-N',N'-dimethyl-1-phenylethane-1,2-diamine?
The canonical SMILES for N-[1-(4-iodophenyl)ethyl]-N',N'-dimethyl-1-phenylethane-1,2-diamine is CC(NC(CN(C)C)c1ccccc1)c1ccc(I)cc1.
What is the InChIKey of N-[1-(4-iodophenyl)ethyl]-N',N'-dimethyl-1-phenylethane-1,2-diamine?
The InChIKey is NQRRVGVSZFOAIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23IN2/c1-14(15-9-11-17(19)12-10-15)20-18(13-21(2)3)16-7-5-4-6-8-16/h4-12,14,18,20H,13H2,1-3H3.
What are the key properties of N-[1-(4-iodophenyl)ethyl]-N',N'-dimethyl-1-phenylethane-1,2-diamine?
N-[1-(4-iodophenyl)ethyl]-N',N'-dimethyl-1-phenylethane-1,2-diamine has a molecular weight of 394.30 g/mol, XLogP of 4.24, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-iodophenyl)ethyl]-N',N'-dimethyl-1-phenylethane-1,2-diamine is sourced from PubChem (CID 43768392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).