N-ethyl-1-(3-iodophenyl)hex-4-yn-1-amine

C14H18IN — CID 105037510

IUPACN-ethyl-1-(3-iodophenyl)hex-4-yn-1-amine
SMILESCC#CCCC(NCC)c1cccc(I)c1
InChIInChI=1S/C14H18IN/c1-3-5-6-10-14(16-4-2)12-8-7-9-13(15)11-12/h7-9,11,14,16H,4,6,10H2,1-2H3
InChIKeyJBNXBMGIHDQAHJ-UHFFFAOYSA-N
MW327.21 g/mol
LogP3.75
Rot. Bonds5

About N-ethyl-1-(3-iodophenyl)hex-4-yn-1-amine

N-ethyl-1-(3-iodophenyl)hex-4-yn-1-amine (PubChem CID 105037510) has the molecular formula C14H18IN and a molecular weight of 327.21 g/mol. Its IUPAC name is N-ethyl-1-(3-iodophenyl)hex-4-yn-1-amine.

Molecular Properties

Compound NameN-ethyl-1-(3-iodophenyl)hex-4-yn-1-amine
PubChem CID105037510
Molecular FormulaC14H18IN
Molecular Weight327.21 g/mol
Exact Mass327.05
IUPAC NameN-ethyl-1-(3-iodophenyl)hex-4-yn-1-amine
SMILESCC#CCCC(NCC)c1cccc(I)c1
InChIInChI=1S/C14H18IN/c1-3-5-6-10-14(16-4-2)12-8-7-9-13(15)11-12/h7-9,11,14,16H,4,6,10H2,1-2H3
InChIKeyJBNXBMGIHDQAHJ-UHFFFAOYSA-N
XLogP3.75
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.21
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-1-(3-iodophenyl)hexan-1-amine
CID 115837554
N-ethyl-1-(3-iodophenyl)-3-methylpentan-1-amine
CID 115846379
1-(4-chloro-3-fluorophenyl)-N-ethylhex-4-yn-1-amine
CID 107995179
1-(3-bromophenyl)-N-propylhex-4-yn-1-amine
CID 113455212
N-ethyl-1-(3-iodophenyl)-3-(4-methoxyphenyl)propan-1-amine
CID 115864765
N-ethyl-1-(3-iodophenyl)prop-2-yn-1-amine
CID 104995826
N-ethyl-1-(4-methoxyphenyl)hex-4-yn-1-amine
CID 104804297
1-(3-bromo-5-methylphenyl)-N-ethylhex-4-yn-1-amine
CID 105037089
N-ethyl-1-naphthalen-1-ylhex-4-yn-1-amine
CID 104805323
1-[4-bromo-3-(trifluoromethyl)phenyl]-N-ethylhex-4-yn-1-amine
CID 105037417
1-(5-chloro-2-iodophenyl)-N-ethylhex-4-yn-1-amine
CID 114030253
1-(3-iodophenyl)-N-methylpent-4-yn-1-amine
CID 115859533

Frequently Asked Questions

What is the IUPAC name of N-ethyl-1-(3-iodophenyl)hex-4-yn-1-amine?
The IUPAC name of N-ethyl-1-(3-iodophenyl)hex-4-yn-1-amine (CID 105037510) is N-ethyl-1-(3-iodophenyl)hex-4-yn-1-amine.
What is the SMILES notation for N-ethyl-1-(3-iodophenyl)hex-4-yn-1-amine?
The canonical SMILES for N-ethyl-1-(3-iodophenyl)hex-4-yn-1-amine is CC#CCCC(NCC)c1cccc(I)c1.
What is the InChIKey of N-ethyl-1-(3-iodophenyl)hex-4-yn-1-amine?
The InChIKey is JBNXBMGIHDQAHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18IN/c1-3-5-6-10-14(16-4-2)12-8-7-9-13(15)11-12/h7-9,11,14,16H,4,6,10H2,1-2H3.
What are the key properties of N-ethyl-1-(3-iodophenyl)hex-4-yn-1-amine?
N-ethyl-1-(3-iodophenyl)hex-4-yn-1-amine has a molecular weight of 327.21 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-1-(3-iodophenyl)hex-4-yn-1-amine is sourced from PubChem (CID 105037510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).