N-[(4-chloro-1H-pyrrol-2-yl)methyl]cycloheptanamine

C12H19ClN2 — CID 81470526

IUPACN-[(4-chloro-1H-pyrrol-2-yl)methyl]cycloheptanamine
SMILESClc1c[nH]c(CNC2CCCCCC2)c1
InChIInChI=1S/C12H19ClN2/c13-10-7-12(14-8-10)9-15-11-5-3-1-2-4-6-11/h7-8,11,14-15H,1-6,9H2
InChIKeyDGIYLWZFTPMFRQ-UHFFFAOYSA-N
MW226.75 g/mol
LogP3.48
Rot. Bonds3

About N-[(4-chloro-1H-pyrrol-2-yl)methyl]cycloheptanamine

N-[(4-chloro-1H-pyrrol-2-yl)methyl]cycloheptanamine (PubChem CID 81470526) has the molecular formula C12H19ClN2 and a molecular weight of 226.75 g/mol. Its IUPAC name is N-[(4-chloro-1H-pyrrol-2-yl)methyl]cycloheptanamine.

Molecular Properties

Compound NameN-[(4-chloro-1H-pyrrol-2-yl)methyl]cycloheptanamine
PubChem CID81470526
Molecular FormulaC12H19ClN2
Molecular Weight226.75 g/mol
Exact Mass226.12
IUPAC NameN-[(4-chloro-1H-pyrrol-2-yl)methyl]cycloheptanamine
SMILESClc1c[nH]c(CNC2CCCCCC2)c1
InChIInChI=1S/C12H19ClN2/c13-10-7-12(14-8-10)9-15-11-5-3-1-2-4-6-11/h7-8,11,14-15H,1-6,9H2
InChIKeyDGIYLWZFTPMFRQ-UHFFFAOYSA-N
XLogP3.48
TPSA27.82 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.75
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-1H-pyrrol-2-yl)methyl]cycloheptanamine?
The IUPAC name of N-[(4-chloro-1H-pyrrol-2-yl)methyl]cycloheptanamine (CID 81470526) is N-[(4-chloro-1H-pyrrol-2-yl)methyl]cycloheptanamine.
What is the SMILES notation for N-[(4-chloro-1H-pyrrol-2-yl)methyl]cycloheptanamine?
The canonical SMILES for N-[(4-chloro-1H-pyrrol-2-yl)methyl]cycloheptanamine is Clc1c[nH]c(CNC2CCCCCC2)c1.
What is the InChIKey of N-[(4-chloro-1H-pyrrol-2-yl)methyl]cycloheptanamine?
The InChIKey is DGIYLWZFTPMFRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClN2/c13-10-7-12(14-8-10)9-15-11-5-3-1-2-4-6-11/h7-8,11,14-15H,1-6,9H2.
What are the key properties of N-[(4-chloro-1H-pyrrol-2-yl)methyl]cycloheptanamine?
N-[(4-chloro-1H-pyrrol-2-yl)methyl]cycloheptanamine has a molecular weight of 226.75 g/mol, XLogP of 3.48, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-1H-pyrrol-2-yl)methyl]cycloheptanamine is sourced from PubChem (CID 81470526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).