4-bromo-2-chloro-6-[1-(cyclopropylmethylamino)ethyl]phenol

C12H15BrClNO — CID 104581720

IUPAC4-bromo-2-chloro-6-[1-(cyclopropylmethylamino)ethyl]phenol
SMILESCC(NCC1CC1)c1cc(Br)cc(Cl)c1O
InChIInChI=1S/C12H15BrClNO/c1-7(15-6-8-2-3-8)10-4-9(13)5-11(14)12(10)16/h4-5,7-8,15-16H,2-3,6H2,1H3
InChIKeyBNFNLZATSLZKSR-UHFFFAOYSA-N
MW304.62 g/mol
LogP3.87
Rot. Bonds4

About 4-bromo-2-chloro-6-[1-(cyclopropylmethylamino)ethyl]phenol

4-bromo-2-chloro-6-[1-(cyclopropylmethylamino)ethyl]phenol (PubChem CID 104581720) has the molecular formula C12H15BrClNO and a molecular weight of 304.62 g/mol. Its IUPAC name is 4-bromo-2-chloro-6-[1-(cyclopropylmethylamino)ethyl]phenol.

Molecular Properties

Compound Name4-bromo-2-chloro-6-[1-(cyclopropylmethylamino)ethyl]phenol
PubChem CID104581720
Molecular FormulaC12H15BrClNO
Molecular Weight304.62 g/mol
Exact Mass303.00
IUPAC Name4-bromo-2-chloro-6-[1-(cyclopropylmethylamino)ethyl]phenol
SMILESCC(NCC1CC1)c1cc(Br)cc(Cl)c1O
InChIInChI=1S/C12H15BrClNO/c1-7(15-6-8-2-3-8)10-4-9(13)5-11(14)12(10)16/h4-5,7-8,15-16H,2-3,6H2,1H3
InChIKeyBNFNLZATSLZKSR-UHFFFAOYSA-N
XLogP3.87
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.62
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-chloro-6-[1-(cyclopropylmethylamino)ethyl]phenol?
The IUPAC name of 4-bromo-2-chloro-6-[1-(cyclopropylmethylamino)ethyl]phenol (CID 104581720) is 4-bromo-2-chloro-6-[1-(cyclopropylmethylamino)ethyl]phenol.
What is the SMILES notation for 4-bromo-2-chloro-6-[1-(cyclopropylmethylamino)ethyl]phenol?
The canonical SMILES for 4-bromo-2-chloro-6-[1-(cyclopropylmethylamino)ethyl]phenol is CC(NCC1CC1)c1cc(Br)cc(Cl)c1O.
What is the InChIKey of 4-bromo-2-chloro-6-[1-(cyclopropylmethylamino)ethyl]phenol?
The InChIKey is BNFNLZATSLZKSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrClNO/c1-7(15-6-8-2-3-8)10-4-9(13)5-11(14)12(10)16/h4-5,7-8,15-16H,2-3,6H2,1H3.
What are the key properties of 4-bromo-2-chloro-6-[1-(cyclopropylmethylamino)ethyl]phenol?
4-bromo-2-chloro-6-[1-(cyclopropylmethylamino)ethyl]phenol has a molecular weight of 304.62 g/mol, XLogP of 3.87, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-chloro-6-[1-(cyclopropylmethylamino)ethyl]phenol is sourced from PubChem (CID 104581720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).