N-[(2,5-dimethylphenyl)methyl]-6-iodohexan-1-amine

C15H24IN — CID 107844719

IUPACN-[(2,5-dimethylphenyl)methyl]-6-iodohexan-1-amine
SMILESCc1ccc(C)c(CNCCCCCCI)c1
InChIInChI=1S/C15H24IN/c1-13-7-8-14(2)15(11-13)12-17-10-6-4-3-5-9-16/h7-8,11,17H,3-6,9-10,12H2,1-2H3
InChIKeyKKJBDHYGLAQFBR-UHFFFAOYSA-N
MW345.27 g/mol
LogP4.39
Rot. Bonds8

About N-[(2,5-dimethylphenyl)methyl]-6-iodohexan-1-amine

N-[(2,5-dimethylphenyl)methyl]-6-iodohexan-1-amine (PubChem CID 107844719) has the molecular formula C15H24IN and a molecular weight of 345.27 g/mol. Its IUPAC name is N-[(2,5-dimethylphenyl)methyl]-6-iodohexan-1-amine.

Molecular Properties

Compound NameN-[(2,5-dimethylphenyl)methyl]-6-iodohexan-1-amine
PubChem CID107844719
Molecular FormulaC15H24IN
Molecular Weight345.27 g/mol
Exact Mass345.10
IUPAC NameN-[(2,5-dimethylphenyl)methyl]-6-iodohexan-1-amine
SMILESCc1ccc(C)c(CNCCCCCCI)c1
InChIInChI=1S/C15H24IN/c1-13-7-8-14(2)15(11-13)12-17-10-6-4-3-5-9-16/h7-8,11,17H,3-6,9-10,12H2,1-2H3
InChIKeyKKJBDHYGLAQFBR-UHFFFAOYSA-N
XLogP4.39
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.27
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5-iodo-N-[(2-methylphenyl)methyl]pentan-1-amine
CID 107320214
4-chloro-N-[(2,5-dimethylphenyl)methyl]butan-1-amine
CID 106844225
N-[(2,5-dimethylphenyl)methyl]-6-methylsulfanylhexan-1-amine
CID 114124881
6-iodo-N-[(4-methylphenyl)methyl]hexan-1-amine
CID 107844979
N-[(4-fluoro-2-methylphenyl)methyl]-5-iodopentan-1-amine
CID 107320083
5-[(2,5-dimethylphenyl)methylamino]pentanoic acid
CID 115219012
N-[(2,5-dimethylphenyl)methyl]-3-methylsulfonylpropan-1-amine
CID 54957844
4-iodo-N-[(2,4,6-trimethylphenyl)methyl]butan-1-amine
CID 106844682
1-(2,5-dimethylphenyl)-N-(hydrazinylmethyl)methanamine
CID 115260731
N-[(2-chloro-4-methylphenyl)methyl]decan-1-amine
CID 106862878
N-[(2-fluoro-5-methylphenyl)methyl]pentan-1-amine
CID 115632172
1-(2,5-dimethylphenyl)-N-methylmethanamine;ethane
CID 142925583

Frequently Asked Questions

What is the IUPAC name of N-[(2,5-dimethylphenyl)methyl]-6-iodohexan-1-amine?
The IUPAC name of N-[(2,5-dimethylphenyl)methyl]-6-iodohexan-1-amine (CID 107844719) is N-[(2,5-dimethylphenyl)methyl]-6-iodohexan-1-amine.
What is the SMILES notation for N-[(2,5-dimethylphenyl)methyl]-6-iodohexan-1-amine?
The canonical SMILES for N-[(2,5-dimethylphenyl)methyl]-6-iodohexan-1-amine is Cc1ccc(C)c(CNCCCCCCI)c1.
What is the InChIKey of N-[(2,5-dimethylphenyl)methyl]-6-iodohexan-1-amine?
The InChIKey is KKJBDHYGLAQFBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24IN/c1-13-7-8-14(2)15(11-13)12-17-10-6-4-3-5-9-16/h7-8,11,17H,3-6,9-10,12H2,1-2H3.
What are the key properties of N-[(2,5-dimethylphenyl)methyl]-6-iodohexan-1-amine?
N-[(2,5-dimethylphenyl)methyl]-6-iodohexan-1-amine has a molecular weight of 345.27 g/mol, XLogP of 4.39, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,5-dimethylphenyl)methyl]-6-iodohexan-1-amine is sourced from PubChem (CID 107844719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).