N-(iodomethyl)-3-(3-methylimidazol-4-yl)propan-1-amine

C8H14IN3 — CID 142002736

IUPACN-(iodomethyl)-3-(3-methylimidazol-4-yl)propan-1-amine
SMILESCn1cncc1CCCNCI
InChIInChI=1S/C8H14IN3/c1-12-7-11-5-8(12)3-2-4-10-6-9/h5,7,10H,2-4,6H2,1H3
InChIKeyYIBPFIZMROLZID-UHFFFAOYSA-N
MW279.13 g/mol
LogP1.33
Rot. Bonds5

About N-(iodomethyl)-3-(3-methylimidazol-4-yl)propan-1-amine

N-(iodomethyl)-3-(3-methylimidazol-4-yl)propan-1-amine (PubChem CID 142002736) has the molecular formula C8H14IN3 and a molecular weight of 279.13 g/mol. Its IUPAC name is N-(iodomethyl)-3-(3-methylimidazol-4-yl)propan-1-amine.

Molecular Properties

Compound NameN-(iodomethyl)-3-(3-methylimidazol-4-yl)propan-1-amine
PubChem CID142002736
Molecular FormulaC8H14IN3
Molecular Weight279.13 g/mol
Exact Mass279.02
IUPAC NameN-(iodomethyl)-3-(3-methylimidazol-4-yl)propan-1-amine
SMILESCn1cncc1CCCNCI
InChIInChI=1S/C8H14IN3/c1-12-7-11-5-8(12)3-2-4-10-6-9/h5,7,10H,2-4,6H2,1H3
InChIKeyYIBPFIZMROLZID-UHFFFAOYSA-N
XLogP1.33
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.13
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

3-(3-methylimidazol-4-yl)propan-1-ol
CID 45087839
N-[(3-methylimidazol-4-yl)methyl]-3-phenylpropan-1-amine
CID 63000421
N-ethyl-N'-[(3-methylimidazol-4-yl)methyl]propane-1,3-diamine
CID 103510883
2-methyl-N-[2-(3-methylimidazol-4-yl)ethyl]propan-1-amine
CID 18722286
N'-[(3-methylimidazol-4-yl)methyl]-N-propylpropane-1,3-diamine
CID 103510884
ethane;1-methyl-5-propylimidazole
CID 143528029
5-(2-chloroethyl)-1-methylimidazole
CID 55303356
3-(3-methylimidazol-4-yl)propane-1-sulfonyl chloride
CID 165475151
3,3,3-trifluoro-N-[(3-methylimidazol-4-yl)methyl]propan-1-amine
CID 66116451
2-(3-methylimidazol-4-yl)ethylurea
CID 141391466
3-butoxy-N-[(3-methylimidazol-4-yl)methyl]propan-1-amine
CID 115606778
(E)-N-[(3-methylimidazol-4-yl)methyl]pent-3-en-1-amine
CID 115628974

Frequently Asked Questions

What is the IUPAC name of N-(iodomethyl)-3-(3-methylimidazol-4-yl)propan-1-amine?
The IUPAC name of N-(iodomethyl)-3-(3-methylimidazol-4-yl)propan-1-amine (CID 142002736) is N-(iodomethyl)-3-(3-methylimidazol-4-yl)propan-1-amine.
What is the SMILES notation for N-(iodomethyl)-3-(3-methylimidazol-4-yl)propan-1-amine?
The canonical SMILES for N-(iodomethyl)-3-(3-methylimidazol-4-yl)propan-1-amine is Cn1cncc1CCCNCI.
What is the InChIKey of N-(iodomethyl)-3-(3-methylimidazol-4-yl)propan-1-amine?
The InChIKey is YIBPFIZMROLZID-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14IN3/c1-12-7-11-5-8(12)3-2-4-10-6-9/h5,7,10H,2-4,6H2,1H3.
What are the key properties of N-(iodomethyl)-3-(3-methylimidazol-4-yl)propan-1-amine?
N-(iodomethyl)-3-(3-methylimidazol-4-yl)propan-1-amine has a molecular weight of 279.13 g/mol, XLogP of 1.33, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(iodomethyl)-3-(3-methylimidazol-4-yl)propan-1-amine is sourced from PubChem (CID 142002736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).