2-iodo-N-[4-(3-methylphenyl)butan-2-yl]aniline

C17H20IN — CID 63421833

IUPAC2-iodo-N-[4-(3-methylphenyl)butan-2-yl]aniline
SMILESCc1cccc(CCC(C)Nc2ccccc2I)c1
InChIInChI=1S/C17H20IN/c1-13-6-5-7-15(12-13)11-10-14(2)19-17-9-4-3-8-16(17)18/h3-9,12,14,19H,10-11H2,1-2H3
InChIKeyFMCWVBOFLSNWNJ-UHFFFAOYSA-N
MW365.26 g/mol
LogP5.03
Rot. Bonds5

About 2-iodo-N-[4-(3-methylphenyl)butan-2-yl]aniline

2-iodo-N-[4-(3-methylphenyl)butan-2-yl]aniline (PubChem CID 63421833) has the molecular formula C17H20IN and a molecular weight of 365.26 g/mol. Its IUPAC name is 2-iodo-N-[4-(3-methylphenyl)butan-2-yl]aniline.

Molecular Properties

Compound Name2-iodo-N-[4-(3-methylphenyl)butan-2-yl]aniline
PubChem CID63421833
Molecular FormulaC17H20IN
Molecular Weight365.26 g/mol
Exact Mass365.06
IUPAC Name2-iodo-N-[4-(3-methylphenyl)butan-2-yl]aniline
SMILESCc1cccc(CCC(C)Nc2ccccc2I)c1
InChIInChI=1S/C17H20IN/c1-13-6-5-7-15(12-13)11-10-14(2)19-17-9-4-3-8-16(17)18/h3-9,12,14,19H,10-11H2,1-2H3
InChIKeyFMCWVBOFLSNWNJ-UHFFFAOYSA-N
XLogP5.03
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.26
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-2-iodo-N-[4-(3-methylphenyl)butan-2-yl]aniline
CID 79769079
2-methoxy-4-methyl-N-[4-(3-methylphenyl)butan-2-yl]aniline
CID 63450923
2,3,4-trifluoro-N-[4-(3-methylphenyl)butan-2-yl]aniline
CID 63419545
4-bromo-2-[4-(3-methylphenyl)butan-2-ylamino]benzonitrile
CID 107797503
N-benzyl-4-(3-methylphenyl)butan-2-amine
CID 61170329
4-(3-methylphenyl)-N-[2-(3-methylphenyl)ethyl]butan-2-amine
CID 63477631
4-(3-methylphenyl)-N-(1-phenylpropan-2-yl)butan-2-amine
CID 63462088
2,5-dimethyl-N-(4-phenylbutan-2-yl)aniline
CID 43094637
(2R)-2-[4-(3-methylphenyl)butan-2-ylamino]propan-1-ol
CID 114987003
4-(3-methylphenyl)-N-(3-phenylpropyl)butan-2-amine
CID 63420680
N-[(2-ethylphenyl)methyl]-4-(3-methylphenyl)butan-2-amine
CID 64680088
4-bromo-2,6-difluoro-N-[4-(3-methylphenyl)butan-2-yl]aniline
CID 65467957

Frequently Asked Questions

What is the IUPAC name of 2-iodo-N-[4-(3-methylphenyl)butan-2-yl]aniline?
The IUPAC name of 2-iodo-N-[4-(3-methylphenyl)butan-2-yl]aniline (CID 63421833) is 2-iodo-N-[4-(3-methylphenyl)butan-2-yl]aniline.
What is the SMILES notation for 2-iodo-N-[4-(3-methylphenyl)butan-2-yl]aniline?
The canonical SMILES for 2-iodo-N-[4-(3-methylphenyl)butan-2-yl]aniline is Cc1cccc(CCC(C)Nc2ccccc2I)c1.
What is the InChIKey of 2-iodo-N-[4-(3-methylphenyl)butan-2-yl]aniline?
The InChIKey is FMCWVBOFLSNWNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20IN/c1-13-6-5-7-15(12-13)11-10-14(2)19-17-9-4-3-8-16(17)18/h3-9,12,14,19H,10-11H2,1-2H3.
What are the key properties of 2-iodo-N-[4-(3-methylphenyl)butan-2-yl]aniline?
2-iodo-N-[4-(3-methylphenyl)butan-2-yl]aniline has a molecular weight of 365.26 g/mol, XLogP of 5.03, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-N-[4-(3-methylphenyl)butan-2-yl]aniline is sourced from PubChem (CID 63421833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).