4-(2-ethyl-4-methyl-1,4-diazepan-1-yl)-3-iodoaniline

C14H22IN3 — CID 114086195

IUPAC4-(2-ethyl-4-methyl-1,4-diazepan-1-yl)-3-iodoaniline
SMILESCCC1CN(C)CCCN1c1ccc(N)cc1I
InChIInChI=1S/C14H22IN3/c1-3-12-10-17(2)7-4-8-18(12)14-6-5-11(16)9-13(14)15/h5-6,9,12H,3-4,7-8,10,16H2,1-2H3
InChIKeyCCKNHDPDXRTSPJ-UHFFFAOYSA-N
MW359.26 g/mol
LogP2.79
Rot. Bonds2

About 4-(2-ethyl-4-methyl-1,4-diazepan-1-yl)-3-iodoaniline

4-(2-ethyl-4-methyl-1,4-diazepan-1-yl)-3-iodoaniline (PubChem CID 114086195) has the molecular formula C14H22IN3 and a molecular weight of 359.26 g/mol. Its IUPAC name is 4-(2-ethyl-4-methyl-1,4-diazepan-1-yl)-3-iodoaniline.

Molecular Properties

Compound Name4-(2-ethyl-4-methyl-1,4-diazepan-1-yl)-3-iodoaniline
PubChem CID114086195
Molecular FormulaC14H22IN3
Molecular Weight359.26 g/mol
Exact Mass359.09
IUPAC Name4-(2-ethyl-4-methyl-1,4-diazepan-1-yl)-3-iodoaniline
SMILESCCC1CN(C)CCCN1c1ccc(N)cc1I
InChIInChI=1S/C14H22IN3/c1-3-12-10-17(2)7-4-8-18(12)14-6-5-11(16)9-13(14)15/h5-6,9,12H,3-4,7-8,10,16H2,1-2H3
InChIKeyCCKNHDPDXRTSPJ-UHFFFAOYSA-N
XLogP2.79
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.26
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(2-ethylpyrrolidin-1-yl)-3-iodoaniline
CID 66094979
2-(2-ethyl-4-methyl-1,4-diazepan-1-yl)aniline
CID 114086199
[1-(4-amino-2-iodophenyl)pyrrolidin-2-yl]methanol
CID 66093339
6-(2-ethyl-4-methyl-1,4-diazepan-1-yl)-2-methylpyridin-3-amine
CID 114086197
2-(2-ethyl-4-methyl-1,4-diazepan-1-yl)pyrimidin-4-amine
CID 114088533
4-chloro-6-(2-ethyl-4-methyl-1,4-diazepan-1-yl)pyrimidin-2-amine
CID 114087642
5-amino-2-(2-ethylpiperidin-1-yl)benzoic acid
CID 54888136
3-(2-ethyl-4-methyl-1,4-diazepan-1-yl)-N'-hydroxypyridine-2-carboximidamide
CID 136726402
[1-(2-iodo-4-nitrophenyl)-4-methylpiperazin-2-yl]methanamine
CID 80506352
3-iodo-4-[3-(methoxymethyl)pyrrolidin-1-yl]aniline
CID 66093163
3-iodo-4-(2,3,5-trimethylpiperidin-1-yl)aniline
CID 114591976
3-iodo-4-[4-(methoxymethyl)piperidin-1-yl]aniline
CID 66093988

Frequently Asked Questions

What is the IUPAC name of 4-(2-ethyl-4-methyl-1,4-diazepan-1-yl)-3-iodoaniline?
The IUPAC name of 4-(2-ethyl-4-methyl-1,4-diazepan-1-yl)-3-iodoaniline (CID 114086195) is 4-(2-ethyl-4-methyl-1,4-diazepan-1-yl)-3-iodoaniline.
What is the SMILES notation for 4-(2-ethyl-4-methyl-1,4-diazepan-1-yl)-3-iodoaniline?
The canonical SMILES for 4-(2-ethyl-4-methyl-1,4-diazepan-1-yl)-3-iodoaniline is CCC1CN(C)CCCN1c1ccc(N)cc1I.
What is the InChIKey of 4-(2-ethyl-4-methyl-1,4-diazepan-1-yl)-3-iodoaniline?
The InChIKey is CCKNHDPDXRTSPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22IN3/c1-3-12-10-17(2)7-4-8-18(12)14-6-5-11(16)9-13(14)15/h5-6,9,12H,3-4,7-8,10,16H2,1-2H3.
What are the key properties of 4-(2-ethyl-4-methyl-1,4-diazepan-1-yl)-3-iodoaniline?
4-(2-ethyl-4-methyl-1,4-diazepan-1-yl)-3-iodoaniline has a molecular weight of 359.26 g/mol, XLogP of 2.79, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethyl-4-methyl-1,4-diazepan-1-yl)-3-iodoaniline is sourced from PubChem (CID 114086195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).