N-chloro-1-ethylcycloheptan-1-amine

C9H18ClN — CID 142970343

IUPACN-chloro-1-ethylcycloheptan-1-amine
SMILESCCC1(NCl)CCCCCC1
InChIInChI=1S/C9H18ClN/c1-2-9(11-10)7-5-3-4-6-8-9/h11H,2-8H2,1H3
InChIKeyPINGNJYYKYTOOT-UHFFFAOYSA-N
MW175.70 g/mol
LogP3.23
Rot. Bonds2

About N-chloro-1-ethylcycloheptan-1-amine

N-chloro-1-ethylcycloheptan-1-amine (PubChem CID 142970343) has the molecular formula C9H18ClN and a molecular weight of 175.70 g/mol. Its IUPAC name is N-chloro-1-ethylcycloheptan-1-amine.

Molecular Properties

Compound NameN-chloro-1-ethylcycloheptan-1-amine
PubChem CID142970343
Molecular FormulaC9H18ClN
Molecular Weight175.70 g/mol
Exact Mass175.11
IUPAC NameN-chloro-1-ethylcycloheptan-1-amine
SMILESCCC1(NCl)CCCCCC1
InChIInChI=1S/C9H18ClN/c1-2-9(11-10)7-5-3-4-6-8-9/h11H,2-8H2,1H3
InChIKeyPINGNJYYKYTOOT-UHFFFAOYSA-N
XLogP3.23
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.70
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-chloro-1-ethylcycloheptan-1-amine?
The IUPAC name of N-chloro-1-ethylcycloheptan-1-amine (CID 142970343) is N-chloro-1-ethylcycloheptan-1-amine.
What is the SMILES notation for N-chloro-1-ethylcycloheptan-1-amine?
The canonical SMILES for N-chloro-1-ethylcycloheptan-1-amine is CCC1(NCl)CCCCCC1.
What is the InChIKey of N-chloro-1-ethylcycloheptan-1-amine?
The InChIKey is PINGNJYYKYTOOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18ClN/c1-2-9(11-10)7-5-3-4-6-8-9/h11H,2-8H2,1H3.
What are the key properties of N-chloro-1-ethylcycloheptan-1-amine?
N-chloro-1-ethylcycloheptan-1-amine has a molecular weight of 175.70 g/mol, XLogP of 3.23, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-chloro-1-ethylcycloheptan-1-amine is sourced from PubChem (CID 142970343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).