3-(1-ethylcyclohex-3-en-1-yl)-N-iodo-2-methyl-N-propylbut-3-en-1-amine

C16H28IN — CID 166686077

IUPAC3-(1-ethylcyclohex-3-en-1-yl)-N-iodo-2-methyl-N-propylbut-3-en-1-amine
SMILESC=C(C(C)CN(I)CCC)C1(CC)CC=CCC1
InChIInChI=1S/C16H28IN/c1-5-12-18(17)13-14(3)15(4)16(6-2)10-8-7-9-11-16/h7-8,14H,4-6,9-13H2,1-3H3
InChIKeyMFKBVAKZAPGXPU-UHFFFAOYSA-N
MW361.31 g/mol
LogP5.38
Rot. Bonds7

About 3-(1-ethylcyclohex-3-en-1-yl)-N-iodo-2-methyl-N-propylbut-3-en-1-amine

3-(1-ethylcyclohex-3-en-1-yl)-N-iodo-2-methyl-N-propylbut-3-en-1-amine (PubChem CID 166686077) has the molecular formula C16H28IN and a molecular weight of 361.31 g/mol. Its IUPAC name is 3-(1-ethylcyclohex-3-en-1-yl)-N-iodo-2-methyl-N-propylbut-3-en-1-amine.

Molecular Properties

Compound Name3-(1-ethylcyclohex-3-en-1-yl)-N-iodo-2-methyl-N-propylbut-3-en-1-amine
PubChem CID166686077
Molecular FormulaC16H28IN
Molecular Weight361.31 g/mol
Exact Mass361.13
IUPAC Name3-(1-ethylcyclohex-3-en-1-yl)-N-iodo-2-methyl-N-propylbut-3-en-1-amine
SMILESC=C(C(C)CN(I)CCC)C1(CC)CC=CCC1
InChIInChI=1S/C16H28IN/c1-5-12-18(17)13-14(3)15(4)16(6-2)10-8-7-9-11-16/h7-8,14H,4-6,9-13H2,1-3H3
InChIKeyMFKBVAKZAPGXPU-UHFFFAOYSA-N
XLogP5.38
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.31
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1-ethylcyclohex-3-en-1-yl)-N-iodo-2-methyl-N-propylbut-3-en-1-amine?
The IUPAC name of 3-(1-ethylcyclohex-3-en-1-yl)-N-iodo-2-methyl-N-propylbut-3-en-1-amine (CID 166686077) is 3-(1-ethylcyclohex-3-en-1-yl)-N-iodo-2-methyl-N-propylbut-3-en-1-amine.
What is the SMILES notation for 3-(1-ethylcyclohex-3-en-1-yl)-N-iodo-2-methyl-N-propylbut-3-en-1-amine?
The canonical SMILES for 3-(1-ethylcyclohex-3-en-1-yl)-N-iodo-2-methyl-N-propylbut-3-en-1-amine is C=C(C(C)CN(I)CCC)C1(CC)CC=CCC1.
What is the InChIKey of 3-(1-ethylcyclohex-3-en-1-yl)-N-iodo-2-methyl-N-propylbut-3-en-1-amine?
The InChIKey is MFKBVAKZAPGXPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28IN/c1-5-12-18(17)13-14(3)15(4)16(6-2)10-8-7-9-11-16/h7-8,14H,4-6,9-13H2,1-3H3.
What are the key properties of 3-(1-ethylcyclohex-3-en-1-yl)-N-iodo-2-methyl-N-propylbut-3-en-1-amine?
3-(1-ethylcyclohex-3-en-1-yl)-N-iodo-2-methyl-N-propylbut-3-en-1-amine has a molecular weight of 361.31 g/mol, XLogP of 5.38, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-ethylcyclohex-3-en-1-yl)-N-iodo-2-methyl-N-propylbut-3-en-1-amine is sourced from PubChem (CID 166686077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).