1-[(4-bromo-2-chlorophenyl)methyl]cycloheptan-1-amine

C14H19BrClN — CID 113471164

IUPAC1-[(4-bromo-2-chlorophenyl)methyl]cycloheptan-1-amine
SMILESNC1(Cc2ccc(Br)cc2Cl)CCCCCC1
InChIInChI=1S/C14H19BrClN/c15-12-6-5-11(13(16)9-12)10-14(17)7-3-1-2-4-8-14/h5-6,9H,1-4,7-8,10,17H2
InChIKeyUYVRBMIZZSAFDH-UHFFFAOYSA-N
MW316.67 g/mol
LogP4.70
Rot. Bonds2

About 1-[(4-bromo-2-chlorophenyl)methyl]cycloheptan-1-amine

1-[(4-bromo-2-chlorophenyl)methyl]cycloheptan-1-amine (PubChem CID 113471164) has the molecular formula C14H19BrClN and a molecular weight of 316.67 g/mol. Its IUPAC name is 1-[(4-bromo-2-chlorophenyl)methyl]cycloheptan-1-amine.

Molecular Properties

Compound Name1-[(4-bromo-2-chlorophenyl)methyl]cycloheptan-1-amine
PubChem CID113471164
Molecular FormulaC14H19BrClN
Molecular Weight316.67 g/mol
Exact Mass315.04
IUPAC Name1-[(4-bromo-2-chlorophenyl)methyl]cycloheptan-1-amine
SMILESNC1(Cc2ccc(Br)cc2Cl)CCCCCC1
InChIInChI=1S/C14H19BrClN/c15-12-6-5-11(13(16)9-12)10-14(17)7-3-1-2-4-8-14/h5-6,9H,1-4,7-8,10,17H2
InChIKeyUYVRBMIZZSAFDH-UHFFFAOYSA-N
XLogP4.70
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.67
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromo-2-chlorophenyl)methyl]cycloheptan-1-amine?
The IUPAC name of 1-[(4-bromo-2-chlorophenyl)methyl]cycloheptan-1-amine (CID 113471164) is 1-[(4-bromo-2-chlorophenyl)methyl]cycloheptan-1-amine.
What is the SMILES notation for 1-[(4-bromo-2-chlorophenyl)methyl]cycloheptan-1-amine?
The canonical SMILES for 1-[(4-bromo-2-chlorophenyl)methyl]cycloheptan-1-amine is NC1(Cc2ccc(Br)cc2Cl)CCCCCC1.
What is the InChIKey of 1-[(4-bromo-2-chlorophenyl)methyl]cycloheptan-1-amine?
The InChIKey is UYVRBMIZZSAFDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrClN/c15-12-6-5-11(13(16)9-12)10-14(17)7-3-1-2-4-8-14/h5-6,9H,1-4,7-8,10,17H2.
What are the key properties of 1-[(4-bromo-2-chlorophenyl)methyl]cycloheptan-1-amine?
1-[(4-bromo-2-chlorophenyl)methyl]cycloheptan-1-amine has a molecular weight of 316.67 g/mol, XLogP of 4.70, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromo-2-chlorophenyl)methyl]cycloheptan-1-amine is sourced from PubChem (CID 113471164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).