N-(3-chloro-4-propan-2-yloxyphenyl)cycloheptanamine

C16H24ClNO — CID 43727113

IUPACN-(3-chloro-4-propan-2-yloxyphenyl)cycloheptanamine
SMILESCC(C)Oc1ccc(NC2CCCCCC2)cc1Cl
InChIInChI=1S/C16H24ClNO/c1-12(2)19-16-10-9-14(11-15(16)17)18-13-7-5-3-4-6-8-13/h9-13,18H,3-8H2,1-2H3
InChIKeyBBACSZMHJBFSMR-UHFFFAOYSA-N
MW281.83 g/mol
LogP5.26
Rot. Bonds4

About N-(3-chloro-4-propan-2-yloxyphenyl)cycloheptanamine

N-(3-chloro-4-propan-2-yloxyphenyl)cycloheptanamine (PubChem CID 43727113) has the molecular formula C16H24ClNO and a molecular weight of 281.83 g/mol. Its IUPAC name is N-(3-chloro-4-propan-2-yloxyphenyl)cycloheptanamine.

Molecular Properties

Compound NameN-(3-chloro-4-propan-2-yloxyphenyl)cycloheptanamine
PubChem CID43727113
Molecular FormulaC16H24ClNO
Molecular Weight281.83 g/mol
Exact Mass281.15
IUPAC NameN-(3-chloro-4-propan-2-yloxyphenyl)cycloheptanamine
SMILESCC(C)Oc1ccc(NC2CCCCCC2)cc1Cl
InChIInChI=1S/C16H24ClNO/c1-12(2)19-16-10-9-14(11-15(16)17)18-13-7-5-3-4-6-8-13/h9-13,18H,3-8H2,1-2H3
InChIKeyBBACSZMHJBFSMR-UHFFFAOYSA-N
XLogP5.26
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500281.83
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-propan-2-yloxyphenyl)cycloheptanamine?
The IUPAC name of N-(3-chloro-4-propan-2-yloxyphenyl)cycloheptanamine (CID 43727113) is N-(3-chloro-4-propan-2-yloxyphenyl)cycloheptanamine.
What is the SMILES notation for N-(3-chloro-4-propan-2-yloxyphenyl)cycloheptanamine?
The canonical SMILES for N-(3-chloro-4-propan-2-yloxyphenyl)cycloheptanamine is CC(C)Oc1ccc(NC2CCCCCC2)cc1Cl.
What is the InChIKey of N-(3-chloro-4-propan-2-yloxyphenyl)cycloheptanamine?
The InChIKey is BBACSZMHJBFSMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClNO/c1-12(2)19-16-10-9-14(11-15(16)17)18-13-7-5-3-4-6-8-13/h9-13,18H,3-8H2,1-2H3.
What are the key properties of N-(3-chloro-4-propan-2-yloxyphenyl)cycloheptanamine?
N-(3-chloro-4-propan-2-yloxyphenyl)cycloheptanamine has a molecular weight of 281.83 g/mol, XLogP of 5.26, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-propan-2-yloxyphenyl)cycloheptanamine is sourced from PubChem (CID 43727113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).