N-[[1-(2-chloro-5-iodophenyl)tetrazol-5-yl]methyl]propan-1-amine

C11H13ClIN5 — CID 114261278

IUPACN-[[1-(2-chloro-5-iodophenyl)tetrazol-5-yl]methyl]propan-1-amine
SMILESCCCNCc1nnnn1-c1cc(I)ccc1Cl
InChIInChI=1S/C11H13ClIN5/c1-2-5-14-7-11-15-16-17-18(11)10-6-8(13)3-4-9(10)12/h3-4,6,14H,2,5,7H2,1H3
InChIKeyQXVQQGDYWSJTHU-UHFFFAOYSA-N
MW377.62 g/mol
LogP2.42
Rot. Bonds5

About N-[[1-(2-chloro-5-iodophenyl)tetrazol-5-yl]methyl]propan-1-amine

N-[[1-(2-chloro-5-iodophenyl)tetrazol-5-yl]methyl]propan-1-amine (PubChem CID 114261278) has the molecular formula C11H13ClIN5 and a molecular weight of 377.62 g/mol. Its IUPAC name is N-[[1-(2-chloro-5-iodophenyl)tetrazol-5-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[1-(2-chloro-5-iodophenyl)tetrazol-5-yl]methyl]propan-1-amine
PubChem CID114261278
Molecular FormulaC11H13ClIN5
Molecular Weight377.62 g/mol
Exact Mass376.99
IUPAC NameN-[[1-(2-chloro-5-iodophenyl)tetrazol-5-yl]methyl]propan-1-amine
SMILESCCCNCc1nnnn1-c1cc(I)ccc1Cl
InChIInChI=1S/C11H13ClIN5/c1-2-5-14-7-11-15-16-17-18(11)10-6-8(13)3-4-9(10)12/h3-4,6,14H,2,5,7H2,1H3
InChIKeyQXVQQGDYWSJTHU-UHFFFAOYSA-N
XLogP2.42
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.62
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[1-(4-chloro-2-iodophenyl)tetrazol-5-yl]methyl]propan-1-amine
CID 107639450
N-[[1-(2-chloro-5-iodophenyl)tetrazol-5-yl]methyl]cyclopropanamine
CID 114261277
N-[[1-(2-chloro-5-methoxyphenyl)tetrazol-5-yl]methyl]-2-methoxyethanamine
CID 62761180
N-[[1-[4-chloro-3-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]propan-1-amine
CID 62737745
N-[[1-(5-fluoro-2-methylphenyl)tetrazol-5-yl]methyl]propan-1-amine
CID 62735534
N-[[1-(2-chloro-5-nitrophenyl)tetrazol-5-yl]methyl]ethanamine
CID 62762606
N-[[1-(2-chloro-4-fluorophenyl)tetrazol-5-yl]methyl]ethanamine
CID 55109239
N-[[1-(2-methoxyphenyl)tetrazol-5-yl]methyl]propan-1-amine
CID 62737927
N-[[1-(2,3-difluorophenyl)tetrazol-5-yl]methyl]propan-1-amine
CID 62763326
N-[[1-(2,4-dichlorophenyl)tetrazol-5-yl]methyl]-2-methoxyethanamine
CID 62737012
N-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]propan-1-amine
CID 55109003
N-[[1-(2,6-diethylphenyl)tetrazol-5-yl]methyl]propan-1-amine
CID 62737958

Frequently Asked Questions

What is the IUPAC name of N-[[1-(2-chloro-5-iodophenyl)tetrazol-5-yl]methyl]propan-1-amine?
The IUPAC name of N-[[1-(2-chloro-5-iodophenyl)tetrazol-5-yl]methyl]propan-1-amine (CID 114261278) is N-[[1-(2-chloro-5-iodophenyl)tetrazol-5-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[1-(2-chloro-5-iodophenyl)tetrazol-5-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[1-(2-chloro-5-iodophenyl)tetrazol-5-yl]methyl]propan-1-amine is CCCNCc1nnnn1-c1cc(I)ccc1Cl.
What is the InChIKey of N-[[1-(2-chloro-5-iodophenyl)tetrazol-5-yl]methyl]propan-1-amine?
The InChIKey is QXVQQGDYWSJTHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClIN5/c1-2-5-14-7-11-15-16-17-18(11)10-6-8(13)3-4-9(10)12/h3-4,6,14H,2,5,7H2,1H3.
What are the key properties of N-[[1-(2-chloro-5-iodophenyl)tetrazol-5-yl]methyl]propan-1-amine?
N-[[1-(2-chloro-5-iodophenyl)tetrazol-5-yl]methyl]propan-1-amine has a molecular weight of 377.62 g/mol, XLogP of 2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2-chloro-5-iodophenyl)tetrazol-5-yl]methyl]propan-1-amine is sourced from PubChem (CID 114261278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).