N-[(5-bromo-2-propoxyphenyl)methyl]-2-(4-chlorophenyl)ethanamine

C18H21BrClNO — CID 29224828

IUPACN-[(5-bromo-2-propoxyphenyl)methyl]-2-(4-chlorophenyl)ethanamine
SMILESCCCOc1ccc(Br)cc1CNCCc1ccc(Cl)cc1
InChIInChI=1S/C18H21BrClNO/c1-2-11-22-18-8-5-16(19)12-15(18)13-21-10-9-14-3-6-17(20)7-4-14/h3-8,12,21H,2,9-11,13H2,1H3
InChIKeyBAEYYHLCUHZZQI-UHFFFAOYSA-N
MW382.73 g/mol
LogP5.22
Rot. Bonds8

About N-[(5-bromo-2-propoxyphenyl)methyl]-2-(4-chlorophenyl)ethanamine

N-[(5-bromo-2-propoxyphenyl)methyl]-2-(4-chlorophenyl)ethanamine (PubChem CID 29224828) has the molecular formula C18H21BrClNO and a molecular weight of 382.73 g/mol. Its IUPAC name is N-[(5-bromo-2-propoxyphenyl)methyl]-2-(4-chlorophenyl)ethanamine.

Molecular Properties

Compound NameN-[(5-bromo-2-propoxyphenyl)methyl]-2-(4-chlorophenyl)ethanamine
PubChem CID29224828
Molecular FormulaC18H21BrClNO
Molecular Weight382.73 g/mol
Exact Mass381.05
IUPAC NameN-[(5-bromo-2-propoxyphenyl)methyl]-2-(4-chlorophenyl)ethanamine
SMILESCCCOc1ccc(Br)cc1CNCCc1ccc(Cl)cc1
InChIInChI=1S/C18H21BrClNO/c1-2-11-22-18-8-5-16(19)12-15(18)13-21-10-9-14-3-6-17(20)7-4-14/h3-8,12,21H,2,9-11,13H2,1H3
InChIKeyBAEYYHLCUHZZQI-UHFFFAOYSA-N
XLogP5.22
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.73
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]-2-(4-methoxyphenyl)ethanamine;hydrochloride
CID 17292866
N-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine
CID 4716319
N-[(5-chloro-2-propoxyphenyl)methyl]propan-1-amine
CID 29224432
N-[(5-bromo-2-butoxyphenyl)methyl]propan-1-amine
CID 43277546
N-[(5-bromo-2-propoxyphenyl)methyl]-1-(4-fluorophenyl)methanamine
CID 29224737
N-[[5-bromo-2-(2-propoxyethoxy)phenyl]methyl]propan-1-amine
CID 106449718
N-[(5-bromo-2-propoxyphenyl)methyl]-4-methylsulfanylbutan-1-amine
CID 115639267
N-[(5-chloro-2-propoxyphenyl)methyl]pentan-1-amine
CID 29224434
N-[(5-bromo-2-heptoxyphenyl)methyl]propan-1-amine
CID 43277545
N-[(5-bromo-2-propoxyphenyl)methyl]-2-(trifluoromethylsulfanyl)ethanamine
CID 106427185
N-[(5-bromo-2-propoxyphenyl)methyl]-2-(2-methylprop-2-enoxy)ethanamine
CID 114465957
N-[(5-bromo-2-phenylmethoxyphenyl)methyl]-2-phenylethanamine
CID 4715742

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-propoxyphenyl)methyl]-2-(4-chlorophenyl)ethanamine?
The IUPAC name of N-[(5-bromo-2-propoxyphenyl)methyl]-2-(4-chlorophenyl)ethanamine (CID 29224828) is N-[(5-bromo-2-propoxyphenyl)methyl]-2-(4-chlorophenyl)ethanamine.
What is the SMILES notation for N-[(5-bromo-2-propoxyphenyl)methyl]-2-(4-chlorophenyl)ethanamine?
The canonical SMILES for N-[(5-bromo-2-propoxyphenyl)methyl]-2-(4-chlorophenyl)ethanamine is CCCOc1ccc(Br)cc1CNCCc1ccc(Cl)cc1.
What is the InChIKey of N-[(5-bromo-2-propoxyphenyl)methyl]-2-(4-chlorophenyl)ethanamine?
The InChIKey is BAEYYHLCUHZZQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrClNO/c1-2-11-22-18-8-5-16(19)12-15(18)13-21-10-9-14-3-6-17(20)7-4-14/h3-8,12,21H,2,9-11,13H2,1H3.
What are the key properties of N-[(5-bromo-2-propoxyphenyl)methyl]-2-(4-chlorophenyl)ethanamine?
N-[(5-bromo-2-propoxyphenyl)methyl]-2-(4-chlorophenyl)ethanamine has a molecular weight of 382.73 g/mol, XLogP of 5.22, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-propoxyphenyl)methyl]-2-(4-chlorophenyl)ethanamine is sourced from PubChem (CID 29224828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).