(3-bromo-4-chloro-5-methoxyphenyl)methanamine

C8H9BrClNO — CID 122129661

IUPAC(3-bromo-4-chloro-5-methoxyphenyl)methanamine
SMILESCOc1cc(CN)cc(Br)c1Cl
InChIInChI=1S/C8H9BrClNO/c1-12-7-3-5(4-11)2-6(9)8(7)10/h2-3H,4,11H2,1H3
InChIKeyMMNOLQAVUQJPNQ-UHFFFAOYSA-N
MW250.52 g/mol
LogP2.57
Rot. Bonds2

About (3-bromo-4-chloro-5-methoxyphenyl)methanamine

(3-bromo-4-chloro-5-methoxyphenyl)methanamine (PubChem CID 122129661) has the molecular formula C8H9BrClNO and a molecular weight of 250.52 g/mol. Its IUPAC name is (3-bromo-4-chloro-5-methoxyphenyl)methanamine.

Molecular Properties

Compound Name(3-bromo-4-chloro-5-methoxyphenyl)methanamine
PubChem CID122129661
Molecular FormulaC8H9BrClNO
Molecular Weight250.52 g/mol
Exact Mass248.96
IUPAC Name(3-bromo-4-chloro-5-methoxyphenyl)methanamine
SMILESCOc1cc(CN)cc(Br)c1Cl
InChIInChI=1S/C8H9BrClNO/c1-12-7-3-5(4-11)2-6(9)8(7)10/h2-3H,4,11H2,1H3
InChIKeyMMNOLQAVUQJPNQ-UHFFFAOYSA-N
XLogP2.57
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.52
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3-bromo-4-methoxyphenyl)methanamine
CID 22026276
[3-bromo-4-(difluoromethoxy)-5-methoxyphenyl]methanamine
CID 43622273
[3-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methanamine
CID 60888896
[3-bromo-4-(2-chloroprop-2-enoxy)-5-methoxyphenyl]methanamine
CID 60889264
[3,5-dibromo-4-[(3-bromo-4-methoxyphenyl)methoxy]phenyl]methanamine
CID 107741586
2-[4-(aminomethyl)-2-bromo-6-methoxyphenoxy]-N,N-diethylethanamine
CID 43622229
(3-bromo-5-methoxy-4-pentoxyphenyl)methanamine
CID 7139507
(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methanamine
CID 43622225
(4-chloro-3-methoxyphenyl)methanamine;hydrochloride
CID 19701901
5-[4-(aminomethyl)-2-bromo-6-methoxyphenoxy]pentan-1-ol
CID 55053052
(4-bromo-2-chloro-5-methoxyphenyl)methanamine
CID 83900433
[3-bromo-5-methoxy-4-(pyridin-4-ylmethoxy)phenyl]methanamine
CID 43622274

Frequently Asked Questions

What is the IUPAC name of (3-bromo-4-chloro-5-methoxyphenyl)methanamine?
The IUPAC name of (3-bromo-4-chloro-5-methoxyphenyl)methanamine (CID 122129661) is (3-bromo-4-chloro-5-methoxyphenyl)methanamine.
What is the SMILES notation for (3-bromo-4-chloro-5-methoxyphenyl)methanamine?
The canonical SMILES for (3-bromo-4-chloro-5-methoxyphenyl)methanamine is COc1cc(CN)cc(Br)c1Cl.
What is the InChIKey of (3-bromo-4-chloro-5-methoxyphenyl)methanamine?
The InChIKey is MMNOLQAVUQJPNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrClNO/c1-12-7-3-5(4-11)2-6(9)8(7)10/h2-3H,4,11H2,1H3.
What are the key properties of (3-bromo-4-chloro-5-methoxyphenyl)methanamine?
(3-bromo-4-chloro-5-methoxyphenyl)methanamine has a molecular weight of 250.52 g/mol, XLogP of 2.57, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-4-chloro-5-methoxyphenyl)methanamine is sourced from PubChem (CID 122129661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).