1-(3-iodophenyl)-3-propan-2-yl-1,4-diazepane

C14H21IN2 — CID 64944968

IUPAC1-(3-iodophenyl)-3-propan-2-yl-1,4-diazepane
SMILESCC(C)C1CN(c2cccc(I)c2)CCCN1
InChIInChI=1S/C14H21IN2/c1-11(2)14-10-17(8-4-7-16-14)13-6-3-5-12(15)9-13/h3,5-6,9,11,14,16H,4,7-8,10H2,1-2H3
InChIKeyGYYSDAVTGVEVEV-UHFFFAOYSA-N
MW344.24 g/mol
LogP3.12
Rot. Bonds2

About 1-(3-iodophenyl)-3-propan-2-yl-1,4-diazepane

1-(3-iodophenyl)-3-propan-2-yl-1,4-diazepane (PubChem CID 64944968) has the molecular formula C14H21IN2 and a molecular weight of 344.24 g/mol. Its IUPAC name is 1-(3-iodophenyl)-3-propan-2-yl-1,4-diazepane.

Molecular Properties

Compound Name1-(3-iodophenyl)-3-propan-2-yl-1,4-diazepane
PubChem CID64944968
Molecular FormulaC14H21IN2
Molecular Weight344.24 g/mol
Exact Mass344.07
IUPAC Name1-(3-iodophenyl)-3-propan-2-yl-1,4-diazepane
SMILESCC(C)C1CN(c2cccc(I)c2)CCCN1
InChIInChI=1S/C14H21IN2/c1-11(2)14-10-17(8-4-7-16-14)13-6-3-5-12(15)9-13/h3,5-6,9,11,14,16H,4,7-8,10H2,1-2H3
InChIKeyGYYSDAVTGVEVEV-UHFFFAOYSA-N
XLogP3.12
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.24
LogP ≤ 53.12
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-(4-methylphenyl)-3-propan-2-yl-1,4-diazepane
CID 64943324
(3S)-1-(3-iodophenyl)-3-methylpiperazine
CID 142093679
1-(3,5-dimethoxyphenyl)-3-propan-2-yl-1,4-diazepane
CID 64941914
1-(4-fluoro-2-iodophenyl)-3-propan-2-yl-1,4-diazepane
CID 79771327
3-ethyl-1-(3-propan-2-ylphenyl)-1,4-diazepane
CID 64943135
3-propan-2-yl-1-[4-(trifluoromethoxy)phenyl]-1,4-diazepane
CID 64941897
1-(2,4-dibromophenyl)-3-propan-2-yl-1,4-diazepane
CID 64944805
1-(3-iodophenyl)-3-phenylpiperazine
CID 64926086
1-(4-bromo-3-chlorophenyl)-3-butan-2-yl-1,4-diazepane
CID 107617323
5-(3-propan-2-yl-1,4-diazepan-1-yl)isoquinoline
CID 64942773
3-(2-methylpropyl)-1-phenyl-1,4-diazepane
CID 64943310
3-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]-1,4-diazepane
CID 64943487

Frequently Asked Questions

What is the IUPAC name of 1-(3-iodophenyl)-3-propan-2-yl-1,4-diazepane?
The IUPAC name of 1-(3-iodophenyl)-3-propan-2-yl-1,4-diazepane (CID 64944968) is 1-(3-iodophenyl)-3-propan-2-yl-1,4-diazepane.
What is the SMILES notation for 1-(3-iodophenyl)-3-propan-2-yl-1,4-diazepane?
The canonical SMILES for 1-(3-iodophenyl)-3-propan-2-yl-1,4-diazepane is CC(C)C1CN(c2cccc(I)c2)CCCN1.
What is the InChIKey of 1-(3-iodophenyl)-3-propan-2-yl-1,4-diazepane?
The InChIKey is GYYSDAVTGVEVEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21IN2/c1-11(2)14-10-17(8-4-7-16-14)13-6-3-5-12(15)9-13/h3,5-6,9,11,14,16H,4,7-8,10H2,1-2H3.
What are the key properties of 1-(3-iodophenyl)-3-propan-2-yl-1,4-diazepane?
1-(3-iodophenyl)-3-propan-2-yl-1,4-diazepane has a molecular weight of 344.24 g/mol, XLogP of 3.12, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-iodophenyl)-3-propan-2-yl-1,4-diazepane is sourced from PubChem (CID 64944968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).