N-[1-(4-bromo-2-chlorophenyl)-2-methoxyethyl]propan-1-amine

C12H17BrClNO — CID 105008686

IUPACN-[1-(4-bromo-2-chlorophenyl)-2-methoxyethyl]propan-1-amine
SMILESCCCNC(COC)c1ccc(Br)cc1Cl
InChIInChI=1S/C12H17BrClNO/c1-3-6-15-12(8-16-2)10-5-4-9(13)7-11(10)14/h4-5,7,12,15H,3,6,8H2,1-2H3
InChIKeyKQNTYVZZRZKJSW-UHFFFAOYSA-N
MW306.63 g/mol
LogP3.79
Rot. Bonds6

About N-[1-(4-bromo-2-chlorophenyl)-2-methoxyethyl]propan-1-amine

N-[1-(4-bromo-2-chlorophenyl)-2-methoxyethyl]propan-1-amine (PubChem CID 105008686) has the molecular formula C12H17BrClNO and a molecular weight of 306.63 g/mol. Its IUPAC name is N-[1-(4-bromo-2-chlorophenyl)-2-methoxyethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-(4-bromo-2-chlorophenyl)-2-methoxyethyl]propan-1-amine
PubChem CID105008686
Molecular FormulaC12H17BrClNO
Molecular Weight306.63 g/mol
Exact Mass305.02
IUPAC NameN-[1-(4-bromo-2-chlorophenyl)-2-methoxyethyl]propan-1-amine
SMILESCCCNC(COC)c1ccc(Br)cc1Cl
InChIInChI=1S/C12H17BrClNO/c1-3-6-15-12(8-16-2)10-5-4-9(13)7-11(10)14/h4-5,7,12,15H,3,6,8H2,1-2H3
InChIKeyKQNTYVZZRZKJSW-UHFFFAOYSA-N
XLogP3.79
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.63
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-bromo-2-chlorophenyl)-N'-(2-methoxyethyl)-N'-methyl-N-propylpropane-1,3-diamine
CID 82778438
N-[1-(4-bromo-2-chlorophenyl)-2-(4-fluorophenyl)ethyl]propan-1-amine
CID 63528786
N-[1-(4-bromo-2-chlorophenyl)-2-(5-chlorothiophen-2-yl)ethyl]propan-1-amine
CID 115841362
1-(4-bromo-2-chlorophenyl)-N'-ethyl-N,N'-dipropylpropane-1,3-diamine
CID 82777421
1-(2-chloro-4-methylphenyl)-4-methoxy-N-propylbutan-1-amine
CID 106858855
1-(4-bromo-2-chlorophenyl)-N-propyl-3-pyrrolidin-1-ylpropan-1-amine
CID 82779326
1-(4-bromo-2-chlorophenyl)-N'-butyl-N'-methyl-N-propylpropane-1,3-diamine
CID 82776155
1-(4-bromo-2-chlorophenyl)-5-methoxy-4-methyl-N-propylpentan-2-amine
CID 105181737
1-(2,4-dichlorophenyl)-N-ethyl-2-methoxyethanamine
CID 105008882
1-(4-bromo-2-chlorophenyl)-N-ethylbutan-1-amine
CID 114981819
(1R)-1-(4-bromo-2-chlorophenyl)-2-methoxyethanamine
CID 130839573
1-(4-bromo-2-chlorophenyl)-N-ethylpropan-1-amine
CID 114979228

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-bromo-2-chlorophenyl)-2-methoxyethyl]propan-1-amine?
The IUPAC name of N-[1-(4-bromo-2-chlorophenyl)-2-methoxyethyl]propan-1-amine (CID 105008686) is N-[1-(4-bromo-2-chlorophenyl)-2-methoxyethyl]propan-1-amine.
What is the SMILES notation for N-[1-(4-bromo-2-chlorophenyl)-2-methoxyethyl]propan-1-amine?
The canonical SMILES for N-[1-(4-bromo-2-chlorophenyl)-2-methoxyethyl]propan-1-amine is CCCNC(COC)c1ccc(Br)cc1Cl.
What is the InChIKey of N-[1-(4-bromo-2-chlorophenyl)-2-methoxyethyl]propan-1-amine?
The InChIKey is KQNTYVZZRZKJSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrClNO/c1-3-6-15-12(8-16-2)10-5-4-9(13)7-11(10)14/h4-5,7,12,15H,3,6,8H2,1-2H3.
What are the key properties of N-[1-(4-bromo-2-chlorophenyl)-2-methoxyethyl]propan-1-amine?
N-[1-(4-bromo-2-chlorophenyl)-2-methoxyethyl]propan-1-amine has a molecular weight of 306.63 g/mol, XLogP of 3.79, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-bromo-2-chlorophenyl)-2-methoxyethyl]propan-1-amine is sourced from PubChem (CID 105008686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).