N-[(2,5-dichlorophenyl)methyl]-1-iodo-3-methylbutan-2-amine

C12H16Cl2IN — CID 107859422

IUPACN-[(2,5-dichlorophenyl)methyl]-1-iodo-3-methylbutan-2-amine
SMILESCC(C)C(CI)NCc1cc(Cl)ccc1Cl
InChIInChI=1S/C12H16Cl2IN/c1-8(2)12(6-15)16-7-9-5-10(13)3-4-11(9)14/h3-5,8,12,16H,6-7H2,1-2H3
InChIKeyKMRVCKBVKQRBPN-UHFFFAOYSA-N
MW372.08 g/mol
LogP4.54
Rot. Bonds5

About N-[(2,5-dichlorophenyl)methyl]-1-iodo-3-methylbutan-2-amine

N-[(2,5-dichlorophenyl)methyl]-1-iodo-3-methylbutan-2-amine (PubChem CID 107859422) has the molecular formula C12H16Cl2IN and a molecular weight of 372.08 g/mol. Its IUPAC name is N-[(2,5-dichlorophenyl)methyl]-1-iodo-3-methylbutan-2-amine.

Molecular Properties

Compound NameN-[(2,5-dichlorophenyl)methyl]-1-iodo-3-methylbutan-2-amine
PubChem CID107859422
Molecular FormulaC12H16Cl2IN
Molecular Weight372.08 g/mol
Exact Mass370.97
IUPAC NameN-[(2,5-dichlorophenyl)methyl]-1-iodo-3-methylbutan-2-amine
SMILESCC(C)C(CI)NCc1cc(Cl)ccc1Cl
InChIInChI=1S/C12H16Cl2IN/c1-8(2)12(6-15)16-7-9-5-10(13)3-4-11(9)14/h3-5,8,12,16H,6-7H2,1-2H3
InChIKeyKMRVCKBVKQRBPN-UHFFFAOYSA-N
XLogP4.54
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.08
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-chloro-N-[(2,5-dichlorophenyl)methyl]-3-methylbutan-2-amine
CID 79244144
N-[(3-chloro-4-fluorophenyl)methyl]-1-iodo-3-methylbutan-2-amine
CID 107859379
N-[(5-chloro-2-fluorophenyl)methyl]-2-methylpentan-3-amine
CID 114842197
(1R)-N-[(2,5-dichlorophenyl)methyl]-1-(4-methylphenyl)ethanamine
CID 81356867
1-chloro-N-[(5-chloro-2-methoxyphenyl)methyl]-3-methylbutan-2-amine
CID 79245397
(1R)-1-(4-bromophenyl)-N-[(2,5-dichlorophenyl)methyl]ethanamine
CID 81360024
N-[(2,5-dichlorophenyl)methyl]-1-pyridin-4-ylethanamine
CID 65316008
(2R)-2-[(2,5-dichlorophenyl)methylamino]butan-1-ol
CID 96919096
(1S)-1-cyclohexyl-N-[(2,5-dichlorophenyl)methyl]ethanamine
CID 81384496
N-[(2,5-dichlorophenyl)methyl]-1-(5-methylthiophen-2-yl)ethanamine
CID 65316176
(2R)-2-[(2,5-dichlorophenyl)methylamino]-4-methylpentanoic acid
CID 120511304
N-[(5-chloro-2-methoxyphenyl)methyl]-2-methylpentan-3-amine
CID 54955057

Frequently Asked Questions

What is the IUPAC name of N-[(2,5-dichlorophenyl)methyl]-1-iodo-3-methylbutan-2-amine?
The IUPAC name of N-[(2,5-dichlorophenyl)methyl]-1-iodo-3-methylbutan-2-amine (CID 107859422) is N-[(2,5-dichlorophenyl)methyl]-1-iodo-3-methylbutan-2-amine.
What is the SMILES notation for N-[(2,5-dichlorophenyl)methyl]-1-iodo-3-methylbutan-2-amine?
The canonical SMILES for N-[(2,5-dichlorophenyl)methyl]-1-iodo-3-methylbutan-2-amine is CC(C)C(CI)NCc1cc(Cl)ccc1Cl.
What is the InChIKey of N-[(2,5-dichlorophenyl)methyl]-1-iodo-3-methylbutan-2-amine?
The InChIKey is KMRVCKBVKQRBPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16Cl2IN/c1-8(2)12(6-15)16-7-9-5-10(13)3-4-11(9)14/h3-5,8,12,16H,6-7H2,1-2H3.
What are the key properties of N-[(2,5-dichlorophenyl)methyl]-1-iodo-3-methylbutan-2-amine?
N-[(2,5-dichlorophenyl)methyl]-1-iodo-3-methylbutan-2-amine has a molecular weight of 372.08 g/mol, XLogP of 4.54, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,5-dichlorophenyl)methyl]-1-iodo-3-methylbutan-2-amine is sourced from PubChem (CID 107859422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).