4-iodo-1-N-[1-(2-methoxyphenyl)propan-2-yl]-1-N-methylbenzene-1,2-diamine

C17H21IN2O — CID 66080150

IUPAC4-iodo-1-N-[1-(2-methoxyphenyl)propan-2-yl]-1-N-methylbenzene-1,2-diamine
SMILESCOc1ccccc1CC(C)N(C)c1ccc(I)cc1N
InChIInChI=1S/C17H21IN2O/c1-12(10-13-6-4-5-7-17(13)21-3)20(2)16-9-8-14(18)11-15(16)19/h4-9,11-12H,10,19H2,1-3H3
InChIKeyCOYNINWPOGCCJH-UHFFFAOYSA-N
MW396.27 g/mol
LogP3.95
Rot. Bonds5

About 4-iodo-1-N-[1-(2-methoxyphenyl)propan-2-yl]-1-N-methylbenzene-1,2-diamine

4-iodo-1-N-[1-(2-methoxyphenyl)propan-2-yl]-1-N-methylbenzene-1,2-diamine (PubChem CID 66080150) has the molecular formula C17H21IN2O and a molecular weight of 396.27 g/mol. Its IUPAC name is 4-iodo-1-N-[1-(2-methoxyphenyl)propan-2-yl]-1-N-methylbenzene-1,2-diamine.

Molecular Properties

Compound Name4-iodo-1-N-[1-(2-methoxyphenyl)propan-2-yl]-1-N-methylbenzene-1,2-diamine
PubChem CID66080150
Molecular FormulaC17H21IN2O
Molecular Weight396.27 g/mol
Exact Mass396.07
IUPAC Name4-iodo-1-N-[1-(2-methoxyphenyl)propan-2-yl]-1-N-methylbenzene-1,2-diamine
SMILESCOc1ccccc1CC(C)N(C)c1ccc(I)cc1N
InChIInChI=1S/C17H21IN2O/c1-12(10-13-6-4-5-7-17(13)21-3)20(2)16-9-8-14(18)11-15(16)19/h4-9,11-12H,10,19H2,1-3H3
InChIKeyCOYNINWPOGCCJH-UHFFFAOYSA-N
XLogP3.95
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.27
LogP ≤ 53.95
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

2-iodo-1-N-[1-(2-methoxyphenyl)propan-2-yl]-1-N-methylbenzene-1,4-diamine
CID 66092748
4-N-[1-(2-methoxyphenyl)propan-2-yl]-4-N-methylpyridine-3,4-diamine
CID 65485063
N-[(4-iodophenyl)methyl]-1-(2-methoxyphenyl)-N-methylpropan-2-amine
CID 65486312
2-N-[1-(2-methoxyphenyl)propan-2-yl]-2-N-methylpyrazine-2,5-diamine
CID 80653405
1-N-[1-(2-methoxyphenyl)propan-2-yl]-1-N,2,2-trimethylbutane-1,3-diamine
CID 66454325
1-N-[1-(2-methoxyphenyl)propan-2-yl]-1-N-methylbutane-1,2-diamine
CID 65487594
N'-[1-(2-methoxyphenyl)propan-2-yl]-N',2-dimethyl-2-propylpropane-1,3-diamine
CID 65486907
4-(chloromethyl)-N-[1-(2-methoxyphenyl)propan-2-yl]-N-methylpyridin-3-amine
CID 105067487
2-(aminomethyl)-N-[1-(2-methoxyphenyl)propan-2-yl]-N-methylpyridin-4-amine
CID 65484470
4-N-[1-(2-methoxyphenyl)propan-2-yl]-4-N,5-dimethylpyrimidine-4,6-diamine
CID 80829895
5-N-[1-(2-methoxyphenyl)propan-2-yl]-5-N,1,3-trimethylpyrazole-4,5-diamine
CID 65485261
[2-[1-(2-methoxyphenyl)propan-2-yl-methylamino]-4-pyridinyl]methanol
CID 65487641

Frequently Asked Questions

What is the IUPAC name of 4-iodo-1-N-[1-(2-methoxyphenyl)propan-2-yl]-1-N-methylbenzene-1,2-diamine?
The IUPAC name of 4-iodo-1-N-[1-(2-methoxyphenyl)propan-2-yl]-1-N-methylbenzene-1,2-diamine (CID 66080150) is 4-iodo-1-N-[1-(2-methoxyphenyl)propan-2-yl]-1-N-methylbenzene-1,2-diamine.
What is the SMILES notation for 4-iodo-1-N-[1-(2-methoxyphenyl)propan-2-yl]-1-N-methylbenzene-1,2-diamine?
The canonical SMILES for 4-iodo-1-N-[1-(2-methoxyphenyl)propan-2-yl]-1-N-methylbenzene-1,2-diamine is COc1ccccc1CC(C)N(C)c1ccc(I)cc1N.
What is the InChIKey of 4-iodo-1-N-[1-(2-methoxyphenyl)propan-2-yl]-1-N-methylbenzene-1,2-diamine?
The InChIKey is COYNINWPOGCCJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21IN2O/c1-12(10-13-6-4-5-7-17(13)21-3)20(2)16-9-8-14(18)11-15(16)19/h4-9,11-12H,10,19H2,1-3H3.
What are the key properties of 4-iodo-1-N-[1-(2-methoxyphenyl)propan-2-yl]-1-N-methylbenzene-1,2-diamine?
4-iodo-1-N-[1-(2-methoxyphenyl)propan-2-yl]-1-N-methylbenzene-1,2-diamine has a molecular weight of 396.27 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-1-N-[1-(2-methoxyphenyl)propan-2-yl]-1-N-methylbenzene-1,2-diamine is sourced from PubChem (CID 66080150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).