1-(5-chloro-2-iodophenyl)-N-ethylhex-4-yn-1-amine

C14H17ClIN — CID 114030253

IUPAC1-(5-chloro-2-iodophenyl)-N-ethylhex-4-yn-1-amine
SMILESCC#CCCC(NCC)c1cc(Cl)ccc1I
InChIInChI=1S/C14H17ClIN/c1-3-5-6-7-14(17-4-2)12-10-11(15)8-9-13(12)16/h8-10,14,17H,4,6-7H2,1-2H3
InChIKeyHWQWKCYFQAUHID-UHFFFAOYSA-N
MW361.65 g/mol
LogP4.40
Rot. Bonds5

About 1-(5-chloro-2-iodophenyl)-N-ethylhex-4-yn-1-amine

1-(5-chloro-2-iodophenyl)-N-ethylhex-4-yn-1-amine (PubChem CID 114030253) has the molecular formula C14H17ClIN and a molecular weight of 361.65 g/mol. Its IUPAC name is 1-(5-chloro-2-iodophenyl)-N-ethylhex-4-yn-1-amine.

Molecular Properties

Compound Name1-(5-chloro-2-iodophenyl)-N-ethylhex-4-yn-1-amine
PubChem CID114030253
Molecular FormulaC14H17ClIN
Molecular Weight361.65 g/mol
Exact Mass361.01
IUPAC Name1-(5-chloro-2-iodophenyl)-N-ethylhex-4-yn-1-amine
SMILESCC#CCCC(NCC)c1cc(Cl)ccc1I
InChIInChI=1S/C14H17ClIN/c1-3-5-6-7-14(17-4-2)12-10-11(15)8-9-13(12)16/h8-10,14,17H,4,6-7H2,1-2H3
InChIKeyHWQWKCYFQAUHID-UHFFFAOYSA-N
XLogP4.40
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.65
LogP ≤ 54.40
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

1-(4-chloro-2,5-difluorophenyl)-N-ethylhex-4-yn-1-amine
CID 105037119
1-(2,4-dichlorophenyl)-N-ethylpent-3-yn-1-amine
CID 115819724
1-(2,5-dibromophenyl)-N-ethylhex-4-yn-1-amine
CID 105037425
1-(4-chloro-3-fluorophenyl)-N-ethylhex-4-yn-1-amine
CID 107995179
1-(3-bromo-2-chlorophenyl)-N-ethylhex-4-yn-1-amine
CID 105037408
N-ethyl-1-(3-iodophenyl)hex-4-yn-1-amine
CID 105037510
1-(2,5-dibromothiophen-3-yl)-N-ethylhex-4-yn-1-amine
CID 107969050
N-ethyl-1-naphthalen-1-ylhex-4-yn-1-amine
CID 104805323
1-(2-chloro-6-fluorophenyl)-N-ethylhex-4-yn-1-amine
CID 105037136
1-(5-chloro-2-fluorophenyl)-N-ethylpentan-1-amine
CID 114886331
1-(5-chloro-2-methylphenyl)-N-ethyl-4,4,4-trifluorobutan-1-amine
CID 104992924
1-(2,5-dimethoxyphenyl)-N-ethylhex-4-yn-1-amine
CID 105037382

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-iodophenyl)-N-ethylhex-4-yn-1-amine?
The IUPAC name of 1-(5-chloro-2-iodophenyl)-N-ethylhex-4-yn-1-amine (CID 114030253) is 1-(5-chloro-2-iodophenyl)-N-ethylhex-4-yn-1-amine.
What is the SMILES notation for 1-(5-chloro-2-iodophenyl)-N-ethylhex-4-yn-1-amine?
The canonical SMILES for 1-(5-chloro-2-iodophenyl)-N-ethylhex-4-yn-1-amine is CC#CCCC(NCC)c1cc(Cl)ccc1I.
What is the InChIKey of 1-(5-chloro-2-iodophenyl)-N-ethylhex-4-yn-1-amine?
The InChIKey is HWQWKCYFQAUHID-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClIN/c1-3-5-6-7-14(17-4-2)12-10-11(15)8-9-13(12)16/h8-10,14,17H,4,6-7H2,1-2H3.
What are the key properties of 1-(5-chloro-2-iodophenyl)-N-ethylhex-4-yn-1-amine?
1-(5-chloro-2-iodophenyl)-N-ethylhex-4-yn-1-amine has a molecular weight of 361.65 g/mol, XLogP of 4.40, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-iodophenyl)-N-ethylhex-4-yn-1-amine is sourced from PubChem (CID 114030253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).