1-N-[[1-(dimethylamino)cyclobutyl]methyl]-4-iodo-1-N-methylbenzene-1,2-diamine

C14H22IN3 — CID 105414091

IUPAC1-N-[[1-(dimethylamino)cyclobutyl]methyl]-4-iodo-1-N-methylbenzene-1,2-diamine
SMILESCN(CC1(N(C)C)CCC1)c1ccc(I)cc1N
InChIInChI=1S/C14H22IN3/c1-17(2)14(7-4-8-14)10-18(3)13-6-5-11(15)9-12(13)16/h5-6,9H,4,7-8,10,16H2,1-3H3
InChIKeyJKMMOEPXJXYHFU-UHFFFAOYSA-N
MW359.26 g/mol
LogP2.79
Rot. Bonds4

About 1-N-[[1-(dimethylamino)cyclobutyl]methyl]-4-iodo-1-N-methylbenzene-1,2-diamine

1-N-[[1-(dimethylamino)cyclobutyl]methyl]-4-iodo-1-N-methylbenzene-1,2-diamine (PubChem CID 105414091) has the molecular formula C14H22IN3 and a molecular weight of 359.26 g/mol. Its IUPAC name is 1-N-[[1-(dimethylamino)cyclobutyl]methyl]-4-iodo-1-N-methylbenzene-1,2-diamine.

Molecular Properties

Compound Name1-N-[[1-(dimethylamino)cyclobutyl]methyl]-4-iodo-1-N-methylbenzene-1,2-diamine
PubChem CID105414091
Molecular FormulaC14H22IN3
Molecular Weight359.26 g/mol
Exact Mass359.09
IUPAC Name1-N-[[1-(dimethylamino)cyclobutyl]methyl]-4-iodo-1-N-methylbenzene-1,2-diamine
SMILESCN(CC1(N(C)C)CCC1)c1ccc(I)cc1N
InChIInChI=1S/C14H22IN3/c1-17(2)14(7-4-8-14)10-18(3)13-6-5-11(15)9-12(13)16/h5-6,9H,4,7-8,10,16H2,1-3H3
InChIKeyJKMMOEPXJXYHFU-UHFFFAOYSA-N
XLogP2.79
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
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

1-N-[[1-(dimethylamino)cyclobutyl]methyl]-1-N,4-dimethylbenzene-1,2-diamine
CID 105414177
3-amino-4-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-N-methylbenzamide
CID 105414144
4-N-[[1-(dimethylamino)cyclobutyl]methyl]-4-N-methylpyridine-3,4-diamine
CID 105414086
1-N-(cyclohexylmethyl)-4-iodo-1-N-methylbenzene-1,2-diamine
CID 66063936
1-N-[[1-(dimethylamino)cyclobutyl]methyl]-4-fluoro-5-methoxy-1-N-methylbenzene-1,2-diamine
CID 105414098
2-(aminomethyl)-4-bromo-N-[[1-(dimethylamino)cyclobutyl]methyl]-N-methylaniline
CID 105413396
6-N-[[1-(dimethylamino)cyclobutyl]methyl]-6-N-methylquinoline-5,6-diamine
CID 105414166
4-iodo-1-N-methyl-1-N-(2-methylprop-2-enyl)benzene-1,2-diamine
CID 131048738
4-iodo-1-N-methyl-1-N-pentylbenzene-1,2-diamine
CID 66065676
4-iodo-1-N-methyl-1-N-(2-methylsulfonylethyl)benzene-1,2-diamine
CID 79849719
4-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-3-(trifluoromethyl)benzenesulfonamide
CID 154735971
2-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-5-methylbenzenecarbothioamide
CID 107929337

Frequently Asked Questions

What is the IUPAC name of 1-N-[[1-(dimethylamino)cyclobutyl]methyl]-4-iodo-1-N-methylbenzene-1,2-diamine?
The IUPAC name of 1-N-[[1-(dimethylamino)cyclobutyl]methyl]-4-iodo-1-N-methylbenzene-1,2-diamine (CID 105414091) is 1-N-[[1-(dimethylamino)cyclobutyl]methyl]-4-iodo-1-N-methylbenzene-1,2-diamine.
What is the SMILES notation for 1-N-[[1-(dimethylamino)cyclobutyl]methyl]-4-iodo-1-N-methylbenzene-1,2-diamine?
The canonical SMILES for 1-N-[[1-(dimethylamino)cyclobutyl]methyl]-4-iodo-1-N-methylbenzene-1,2-diamine is CN(CC1(N(C)C)CCC1)c1ccc(I)cc1N.
What is the InChIKey of 1-N-[[1-(dimethylamino)cyclobutyl]methyl]-4-iodo-1-N-methylbenzene-1,2-diamine?
The InChIKey is JKMMOEPXJXYHFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22IN3/c1-17(2)14(7-4-8-14)10-18(3)13-6-5-11(15)9-12(13)16/h5-6,9H,4,7-8,10,16H2,1-3H3.
What are the key properties of 1-N-[[1-(dimethylamino)cyclobutyl]methyl]-4-iodo-1-N-methylbenzene-1,2-diamine?
1-N-[[1-(dimethylamino)cyclobutyl]methyl]-4-iodo-1-N-methylbenzene-1,2-diamine has a molecular weight of 359.26 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[[1-(dimethylamino)cyclobutyl]methyl]-4-iodo-1-N-methylbenzene-1,2-diamine is sourced from PubChem (CID 105414091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).