N-(2-chloro-4-iodophenyl)-4-ethylcycloheptan-1-amine

C15H21ClIN — CID 65083669

IUPACN-(2-chloro-4-iodophenyl)-4-ethylcycloheptan-1-amine
SMILESCCC1CCCC(Nc2ccc(I)cc2Cl)CC1
InChIInChI=1S/C15H21ClIN/c1-2-11-4-3-5-13(8-6-11)18-15-9-7-12(17)10-14(15)16/h7,9-11,13,18H,2-6,8H2,1H3
InChIKeyVNZAUOJOGLZGHX-UHFFFAOYSA-N
MW377.70 g/mol
LogP5.72
Rot. Bonds3

About N-(2-chloro-4-iodophenyl)-4-ethylcycloheptan-1-amine

N-(2-chloro-4-iodophenyl)-4-ethylcycloheptan-1-amine (PubChem CID 65083669) has the molecular formula C15H21ClIN and a molecular weight of 377.70 g/mol. Its IUPAC name is N-(2-chloro-4-iodophenyl)-4-ethylcycloheptan-1-amine.

Molecular Properties

Compound NameN-(2-chloro-4-iodophenyl)-4-ethylcycloheptan-1-amine
PubChem CID65083669
Molecular FormulaC15H21ClIN
Molecular Weight377.70 g/mol
Exact Mass377.04
IUPAC NameN-(2-chloro-4-iodophenyl)-4-ethylcycloheptan-1-amine
SMILESCCC1CCCC(Nc2ccc(I)cc2Cl)CC1
InChIInChI=1S/C15H21ClIN/c1-2-11-4-3-5-13(8-6-11)18-15-9-7-12(17)10-14(15)16/h7,9-11,13,18H,2-6,8H2,1H3
InChIKeyVNZAUOJOGLZGHX-UHFFFAOYSA-N
XLogP5.72
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.70
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4-iodophenyl)-4-ethylcycloheptan-1-amine?
The IUPAC name of N-(2-chloro-4-iodophenyl)-4-ethylcycloheptan-1-amine (CID 65083669) is N-(2-chloro-4-iodophenyl)-4-ethylcycloheptan-1-amine.
What is the SMILES notation for N-(2-chloro-4-iodophenyl)-4-ethylcycloheptan-1-amine?
The canonical SMILES for N-(2-chloro-4-iodophenyl)-4-ethylcycloheptan-1-amine is CCC1CCCC(Nc2ccc(I)cc2Cl)CC1.
What is the InChIKey of N-(2-chloro-4-iodophenyl)-4-ethylcycloheptan-1-amine?
The InChIKey is VNZAUOJOGLZGHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClIN/c1-2-11-4-3-5-13(8-6-11)18-15-9-7-12(17)10-14(15)16/h7,9-11,13,18H,2-6,8H2,1H3.
What are the key properties of N-(2-chloro-4-iodophenyl)-4-ethylcycloheptan-1-amine?
N-(2-chloro-4-iodophenyl)-4-ethylcycloheptan-1-amine has a molecular weight of 377.70 g/mol, XLogP of 5.72, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4-iodophenyl)-4-ethylcycloheptan-1-amine is sourced from PubChem (CID 65083669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).