3-iodo-5-[(4-methylsulfanylazepan-1-yl)methyl]aniline

C14H21IN2S — CID 112751061

IUPAC3-iodo-5-[(4-methylsulfanylazepan-1-yl)methyl]aniline
SMILESCSC1CCCN(Cc2cc(N)cc(I)c2)CC1
InChIInChI=1S/C14H21IN2S/c1-18-14-3-2-5-17(6-4-14)10-11-7-12(15)9-13(16)8-11/h7-9,14H,2-6,10,16H2,1H3
InChIKeyKEFSYHGPRMOGKG-UHFFFAOYSA-N
MW376.31 g/mol
LogP3.59
Rot. Bonds3

About 3-iodo-5-[(4-methylsulfanylazepan-1-yl)methyl]aniline

3-iodo-5-[(4-methylsulfanylazepan-1-yl)methyl]aniline (PubChem CID 112751061) has the molecular formula C14H21IN2S and a molecular weight of 376.31 g/mol. Its IUPAC name is 3-iodo-5-[(4-methylsulfanylazepan-1-yl)methyl]aniline.

Molecular Properties

Compound Name3-iodo-5-[(4-methylsulfanylazepan-1-yl)methyl]aniline
PubChem CID112751061
Molecular FormulaC14H21IN2S
Molecular Weight376.31 g/mol
Exact Mass376.05
IUPAC Name3-iodo-5-[(4-methylsulfanylazepan-1-yl)methyl]aniline
SMILESCSC1CCCN(Cc2cc(N)cc(I)c2)CC1
InChIInChI=1S/C14H21IN2S/c1-18-14-3-2-5-17(6-4-14)10-11-7-12(15)9-13(16)8-11/h7-9,14H,2-6,10,16H2,1H3
InChIKeyKEFSYHGPRMOGKG-UHFFFAOYSA-N
XLogP3.59
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.31
LogP ≤ 53.59
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

3-methoxy-5-[(4-methylsulfanylpiperidin-1-yl)methyl]aniline
CID 114236550
[3-[(4-methylsulfanylazepan-1-yl)methyl]phenyl]methanamine
CID 114236668
6-methyl-2-[(4-methylsulfanylazepan-1-yl)methyl]pyrimidin-4-amine
CID 114237944
3-[(4-methylsulfanylazepan-1-yl)methyl]benzonitrile
CID 114236948
[5-methyl-4-[(4-methylsulfanylazepan-1-yl)methyl]thiophen-2-yl]methanamine
CID 114238335
3-[(4-tert-butylazepan-1-yl)methyl]-5-methoxyaniline
CID 81145134
4-methyl-2-[(4-methylsulfanylpiperidin-1-yl)methyl]aniline
CID 114237620
1-[(5-bromo-2-methoxyphenyl)methyl]-4-methylsulfanylazepane
CID 114237822
3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-5-iodoaniline
CID 112750992
1-[(3-amino-5-methoxyphenyl)methyl]piperidin-4-ol
CID 81148745
[4-[(4-methylazepan-1-yl)methyl]-2-pyridinyl]hydrazine
CID 63624320
1-[(3,5-dimethylphenyl)methyl]pyrrolidine
CID 90278828

Frequently Asked Questions

What is the IUPAC name of 3-iodo-5-[(4-methylsulfanylazepan-1-yl)methyl]aniline?
The IUPAC name of 3-iodo-5-[(4-methylsulfanylazepan-1-yl)methyl]aniline (CID 112751061) is 3-iodo-5-[(4-methylsulfanylazepan-1-yl)methyl]aniline.
What is the SMILES notation for 3-iodo-5-[(4-methylsulfanylazepan-1-yl)methyl]aniline?
The canonical SMILES for 3-iodo-5-[(4-methylsulfanylazepan-1-yl)methyl]aniline is CSC1CCCN(Cc2cc(N)cc(I)c2)CC1.
What is the InChIKey of 3-iodo-5-[(4-methylsulfanylazepan-1-yl)methyl]aniline?
The InChIKey is KEFSYHGPRMOGKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21IN2S/c1-18-14-3-2-5-17(6-4-14)10-11-7-12(15)9-13(16)8-11/h7-9,14H,2-6,10,16H2,1H3.
What are the key properties of 3-iodo-5-[(4-methylsulfanylazepan-1-yl)methyl]aniline?
3-iodo-5-[(4-methylsulfanylazepan-1-yl)methyl]aniline has a molecular weight of 376.31 g/mol, XLogP of 3.59, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-5-[(4-methylsulfanylazepan-1-yl)methyl]aniline is sourced from PubChem (CID 112751061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).