N-[(2-chloro-4-iodo-3-pyridinyl)methyl]-1-(4-methoxyphenyl)methanamine

C14H14ClIN2O — CID 169449004

IUPACN-[(2-chloro-4-iodo-3-pyridinyl)methyl]-1-(4-methoxyphenyl)methanamine
SMILESCOc1ccc(CNCc2c(I)ccnc2Cl)cc1
InChIInChI=1S/C14H14ClIN2O/c1-19-11-4-2-10(3-5-11)8-17-9-12-13(16)6-7-18-14(12)15/h2-7,17H,8-9H2,1H3
InChIKeyJIQSAHDDLJQFES-UHFFFAOYSA-N
MW388.64 g/mol
LogP3.64
Rot. Bonds5

About N-[(2-chloro-4-iodo-3-pyridinyl)methyl]-1-(4-methoxyphenyl)methanamine

N-[(2-chloro-4-iodo-3-pyridinyl)methyl]-1-(4-methoxyphenyl)methanamine (PubChem CID 169449004) has the molecular formula C14H14ClIN2O and a molecular weight of 388.64 g/mol. Its IUPAC name is N-[(2-chloro-4-iodo-3-pyridinyl)methyl]-1-(4-methoxyphenyl)methanamine.

Molecular Properties

Compound NameN-[(2-chloro-4-iodo-3-pyridinyl)methyl]-1-(4-methoxyphenyl)methanamine
PubChem CID169449004
Molecular FormulaC14H14ClIN2O
Molecular Weight388.64 g/mol
Exact Mass387.98
IUPAC NameN-[(2-chloro-4-iodo-3-pyridinyl)methyl]-1-(4-methoxyphenyl)methanamine
SMILESCOc1ccc(CNCc2c(I)ccnc2Cl)cc1
InChIInChI=1S/C14H14ClIN2O/c1-19-11-4-2-10(3-5-11)8-17-9-12-13(16)6-7-18-14(12)15/h2-7,17H,8-9H2,1H3
InChIKeyJIQSAHDDLJQFES-UHFFFAOYSA-N
XLogP3.64
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.64
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-(4-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]methanamine;dihydrochloride
CID 67859421
1-(4-methoxyphenyl)-N-(pyridin-4-ylmethyl)methanamine;hydrobromide
CID 156593877
N-[(4-methoxyphenyl)methyl]-1-(4-propan-2-ylphenyl)methanamine
CID 796206
N-[(2,6-dibromo-4-methoxyphenyl)methyl]-1-(4-methoxyphenyl)methanamine;ethane
CID 142156026
N-[(3,5-dichloro-4-methoxyphenyl)methyl]-1-(4-methoxyphenyl)methanamine
CID 29224259
1-(4-methoxyphenyl)-N-(pyrazin-2-ylmethyl)methanamine
CID 62761074
N-[(3,5-dimethoxyphenyl)methyl]-1-(4-methoxyphenyl)methanamine
CID 775262
1-(4-methoxyphenyl)-N-(quinolin-4-ylmethyl)methanamine
CID 63850040
6-chloro-5-(2-chloroethyl)-N-[(4-methoxyphenyl)methyl]pyrimidin-4-amine
CID 118129224
5-iodo-N-[(4-methoxyphenyl)methyl]pyrimidin-2-amine
CID 115620538
N-(bromomethyl)-1-(4-methoxyphenyl)methanamine
CID 115261836
N'-[(4-methoxyphenyl)methyl]-N-[2-[(4-methoxyphenyl)methylamino]ethyl]ethane-1,2-diamine;hydrochloride
CID 54604345

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-4-iodo-3-pyridinyl)methyl]-1-(4-methoxyphenyl)methanamine?
The IUPAC name of N-[(2-chloro-4-iodo-3-pyridinyl)methyl]-1-(4-methoxyphenyl)methanamine (CID 169449004) is N-[(2-chloro-4-iodo-3-pyridinyl)methyl]-1-(4-methoxyphenyl)methanamine.
What is the SMILES notation for N-[(2-chloro-4-iodo-3-pyridinyl)methyl]-1-(4-methoxyphenyl)methanamine?
The canonical SMILES for N-[(2-chloro-4-iodo-3-pyridinyl)methyl]-1-(4-methoxyphenyl)methanamine is COc1ccc(CNCc2c(I)ccnc2Cl)cc1.
What is the InChIKey of N-[(2-chloro-4-iodo-3-pyridinyl)methyl]-1-(4-methoxyphenyl)methanamine?
The InChIKey is JIQSAHDDLJQFES-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClIN2O/c1-19-11-4-2-10(3-5-11)8-17-9-12-13(16)6-7-18-14(12)15/h2-7,17H,8-9H2,1H3.
What are the key properties of N-[(2-chloro-4-iodo-3-pyridinyl)methyl]-1-(4-methoxyphenyl)methanamine?
N-[(2-chloro-4-iodo-3-pyridinyl)methyl]-1-(4-methoxyphenyl)methanamine has a molecular weight of 388.64 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-4-iodo-3-pyridinyl)methyl]-1-(4-methoxyphenyl)methanamine is sourced from PubChem (CID 169449004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).