N,N'-bis[2,6-di(propan-2-yl)phenyl]-N'-iodo-N-methylethane-1,2-diamine

C27H41IN2 — CID 174179094

IUPACN,N'-bis[2,6-di(propan-2-yl)phenyl]-N'-iodo-N-methylethane-1,2-diamine
SMILESCC(C)c1cccc(C(C)C)c1N(C)CCN(I)c1c(C(C)C)cccc1C(C)C
InChIInChI=1S/C27H41IN2/c1-18(2)22-12-10-13-23(19(3)4)26(22)29(9)16-17-30(28)27-24(20(5)6)14-11-15-25(27)21(7)8/h10-15,18-21H,16-17H2,1-9H3
InChIKeyQNQLJZQRYAXEAY-UHFFFAOYSA-N
MW520.54 g/mol
LogP8.47
Rot. Bonds9

About N,N'-bis[2,6-di(propan-2-yl)phenyl]-N'-iodo-N-methylethane-1,2-diamine

N,N'-bis[2,6-di(propan-2-yl)phenyl]-N'-iodo-N-methylethane-1,2-diamine (PubChem CID 174179094) has the molecular formula C27H41IN2 and a molecular weight of 520.54 g/mol. Its IUPAC name is N,N'-bis[2,6-di(propan-2-yl)phenyl]-N'-iodo-N-methylethane-1,2-diamine.

Molecular Properties

Compound NameN,N'-bis[2,6-di(propan-2-yl)phenyl]-N'-iodo-N-methylethane-1,2-diamine
PubChem CID174179094
Molecular FormulaC27H41IN2
Molecular Weight520.54 g/mol
Exact Mass520.23
IUPAC NameN,N'-bis[2,6-di(propan-2-yl)phenyl]-N'-iodo-N-methylethane-1,2-diamine
SMILESCC(C)c1cccc(C(C)C)c1N(C)CCN(I)c1c(C(C)C)cccc1C(C)C
InChIInChI=1S/C27H41IN2/c1-18(2)22-12-10-13-23(19(3)4)26(22)29(9)16-17-30(28)27-24(20(5)6)14-11-15-25(27)21(7)8/h10-15,18-21H,16-17H2,1-9H3
InChIKeyQNQLJZQRYAXEAY-UHFFFAOYSA-N
XLogP8.47
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.54
LogP ≤ 58.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N'-bis[2,6-di(propan-2-yl)phenyl]-N'-iodo-N-methylethane-1,2-diamine?
The IUPAC name of N,N'-bis[2,6-di(propan-2-yl)phenyl]-N'-iodo-N-methylethane-1,2-diamine (CID 174179094) is N,N'-bis[2,6-di(propan-2-yl)phenyl]-N'-iodo-N-methylethane-1,2-diamine.
What is the SMILES notation for N,N'-bis[2,6-di(propan-2-yl)phenyl]-N'-iodo-N-methylethane-1,2-diamine?
The canonical SMILES for N,N'-bis[2,6-di(propan-2-yl)phenyl]-N'-iodo-N-methylethane-1,2-diamine is CC(C)c1cccc(C(C)C)c1N(C)CCN(I)c1c(C(C)C)cccc1C(C)C.
What is the InChIKey of N,N'-bis[2,6-di(propan-2-yl)phenyl]-N'-iodo-N-methylethane-1,2-diamine?
The InChIKey is QNQLJZQRYAXEAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41IN2/c1-18(2)22-12-10-13-23(19(3)4)26(22)29(9)16-17-30(28)27-24(20(5)6)14-11-15-25(27)21(7)8/h10-15,18-21H,16-17H2,1-9H3.
What are the key properties of N,N'-bis[2,6-di(propan-2-yl)phenyl]-N'-iodo-N-methylethane-1,2-diamine?
N,N'-bis[2,6-di(propan-2-yl)phenyl]-N'-iodo-N-methylethane-1,2-diamine has a molecular weight of 520.54 g/mol, XLogP of 8.47, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis[2,6-di(propan-2-yl)phenyl]-N'-iodo-N-methylethane-1,2-diamine is sourced from PubChem (CID 174179094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).