N'-(1-tert-butylazetidin-3-yl)-N'-iodo-N-(4-methoxycyclohexa-1,3-dien-1-yl)-N-methylethane-1,2-diamine

C17H30IN3O — CID 142022952

IUPACN'-(1-tert-butylazetidin-3-yl)-N'-iodo-N-(4-methoxycyclohexa-1,3-dien-1-yl)-N-methylethane-1,2-diamine
SMILESCOC1=CC=C(N(C)CCN(I)C2CN(C(C)(C)C)C2)CC1
InChIInChI=1S/C17H30IN3O/c1-17(2,3)20-12-15(13-20)21(18)11-10-19(4)14-6-8-16(22-5)9-7-14/h6,8,15H,7,9-13H2,1-5H3
InChIKeyHQNXRMBJGKPXSB-UHFFFAOYSA-N
MW419.35 g/mol
LogP3.26
Rot. Bonds6

About N'-(1-tert-butylazetidin-3-yl)-N'-iodo-N-(4-methoxycyclohexa-1,3-dien-1-yl)-N-methylethane-1,2-diamine

N'-(1-tert-butylazetidin-3-yl)-N'-iodo-N-(4-methoxycyclohexa-1,3-dien-1-yl)-N-methylethane-1,2-diamine (PubChem CID 142022952) has the molecular formula C17H30IN3O and a molecular weight of 419.35 g/mol. Its IUPAC name is N'-(1-tert-butylazetidin-3-yl)-N'-iodo-N-(4-methoxycyclohexa-1,3-dien-1-yl)-N-methylethane-1,2-diamine.

Molecular Properties

Compound NameN'-(1-tert-butylazetidin-3-yl)-N'-iodo-N-(4-methoxycyclohexa-1,3-dien-1-yl)-N-methylethane-1,2-diamine
PubChem CID142022952
Molecular FormulaC17H30IN3O
Molecular Weight419.35 g/mol
Exact Mass419.14
IUPAC NameN'-(1-tert-butylazetidin-3-yl)-N'-iodo-N-(4-methoxycyclohexa-1,3-dien-1-yl)-N-methylethane-1,2-diamine
SMILESCOC1=CC=C(N(C)CCN(I)C2CN(C(C)(C)C)C2)CC1
InChIInChI=1S/C17H30IN3O/c1-17(2,3)20-12-15(13-20)21(18)11-10-19(4)14-6-8-16(22-5)9-7-14/h6,8,15H,7,9-13H2,1-5H3
InChIKeyHQNXRMBJGKPXSB-UHFFFAOYSA-N
XLogP3.26
TPSA18.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.35
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-N-(4-methoxycyclohexa-1,3-dien-1-yl)-1-N,2-N,2-trimethyl-1-N-propan-2-ylpropane-1,2-diamine
CID 144662388
N'-(4-methoxycyclohexa-1,3-dien-1-yl)-N,N,N'-trimethylethane-1,2-diamine
CID 145162354
ethane;N'-(4-methoxycyclohexa-1,3-dien-1-yl)-N,N,N'-trimethylethane-1,2-diamine
CID 145162365

Frequently Asked Questions

What is the IUPAC name of N'-(1-tert-butylazetidin-3-yl)-N'-iodo-N-(4-methoxycyclohexa-1,3-dien-1-yl)-N-methylethane-1,2-diamine?
The IUPAC name of N'-(1-tert-butylazetidin-3-yl)-N'-iodo-N-(4-methoxycyclohexa-1,3-dien-1-yl)-N-methylethane-1,2-diamine (CID 142022952) is N'-(1-tert-butylazetidin-3-yl)-N'-iodo-N-(4-methoxycyclohexa-1,3-dien-1-yl)-N-methylethane-1,2-diamine.
What is the SMILES notation for N'-(1-tert-butylazetidin-3-yl)-N'-iodo-N-(4-methoxycyclohexa-1,3-dien-1-yl)-N-methylethane-1,2-diamine?
The canonical SMILES for N'-(1-tert-butylazetidin-3-yl)-N'-iodo-N-(4-methoxycyclohexa-1,3-dien-1-yl)-N-methylethane-1,2-diamine is COC1=CC=C(N(C)CCN(I)C2CN(C(C)(C)C)C2)CC1.
What is the InChIKey of N'-(1-tert-butylazetidin-3-yl)-N'-iodo-N-(4-methoxycyclohexa-1,3-dien-1-yl)-N-methylethane-1,2-diamine?
The InChIKey is HQNXRMBJGKPXSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30IN3O/c1-17(2,3)20-12-15(13-20)21(18)11-10-19(4)14-6-8-16(22-5)9-7-14/h6,8,15H,7,9-13H2,1-5H3.
What are the key properties of N'-(1-tert-butylazetidin-3-yl)-N'-iodo-N-(4-methoxycyclohexa-1,3-dien-1-yl)-N-methylethane-1,2-diamine?
N'-(1-tert-butylazetidin-3-yl)-N'-iodo-N-(4-methoxycyclohexa-1,3-dien-1-yl)-N-methylethane-1,2-diamine has a molecular weight of 419.35 g/mol, XLogP of 3.26, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(1-tert-butylazetidin-3-yl)-N'-iodo-N-(4-methoxycyclohexa-1,3-dien-1-yl)-N-methylethane-1,2-diamine is sourced from PubChem (CID 142022952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).