N-[(2-chloro-5-fluorophenyl)methyl]-3-ethoxypropan-1-amine

C12H17ClFNO — CID 102615423

IUPACN-[(2-chloro-5-fluorophenyl)methyl]-3-ethoxypropan-1-amine
SMILESCCOCCCNCc1cc(F)ccc1Cl
InChIInChI=1S/C12H17ClFNO/c1-2-16-7-3-6-15-9-10-8-11(14)4-5-12(10)13/h4-5,8,15H,2-3,6-7,9H2,1H3
InChIKeyRWIVQWOGSPLMNO-UHFFFAOYSA-N
MW245.72 g/mol
LogP3.00
Rot. Bonds7

About N-[(2-chloro-5-fluorophenyl)methyl]-3-ethoxypropan-1-amine

N-[(2-chloro-5-fluorophenyl)methyl]-3-ethoxypropan-1-amine (PubChem CID 102615423) has the molecular formula C12H17ClFNO and a molecular weight of 245.72 g/mol. Its IUPAC name is N-[(2-chloro-5-fluorophenyl)methyl]-3-ethoxypropan-1-amine.

Molecular Properties

Compound NameN-[(2-chloro-5-fluorophenyl)methyl]-3-ethoxypropan-1-amine
PubChem CID102615423
Molecular FormulaC12H17ClFNO
Molecular Weight245.72 g/mol
Exact Mass245.10
IUPAC NameN-[(2-chloro-5-fluorophenyl)methyl]-3-ethoxypropan-1-amine
SMILESCCOCCCNCc1cc(F)ccc1Cl
InChIInChI=1S/C12H17ClFNO/c1-2-16-7-3-6-15-9-10-8-11(14)4-5-12(10)13/h4-5,8,15H,2-3,6-7,9H2,1H3
InChIKeyRWIVQWOGSPLMNO-UHFFFAOYSA-N
XLogP3.00
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.72
LogP ≤ 53.00
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

3-(2-chloroethoxy)-N-[(2-chloro-5-fluorophenyl)methyl]propan-1-amine
CID 106306235
N-[(5-bromo-2-chlorophenyl)methyl]-3-ethoxypropan-1-amine
CID 115731964
N-[(2-chloro-5-fluorophenyl)methyl]-4-(2-methoxyethoxy)butan-1-amine
CID 102615947
N-[(2,5-difluorophenyl)methyl]-2-ethoxyethanamine
CID 43590720
N-[[2-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-ethoxypropan-1-amine
CID 66529477
5-chloro-N-[(2-chloro-5-fluorophenyl)methyl]pentan-1-amine
CID 107319753
N-[(2-chloro-5-fluorophenyl)methyl]-3-methylsulfonylpropan-1-amine
CID 102615537
N-[(2-chloro-4,5-diethoxyphenyl)methyl]-3-ethoxypropan-1-amine
CID 66532498
N-[(3,4-dichlorophenyl)methyl]-3-ethoxypropan-1-amine
CID 4719417
6-[(2-chloro-5-fluorophenyl)methylamino]hexan-1-ol
CID 107851583
2-butoxy-N-[(2-chloro-4-fluorophenyl)methyl]ethanamine
CID 61170307
N-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-ethoxypropan-1-amine
CID 66533236

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-5-fluorophenyl)methyl]-3-ethoxypropan-1-amine?
The IUPAC name of N-[(2-chloro-5-fluorophenyl)methyl]-3-ethoxypropan-1-amine (CID 102615423) is N-[(2-chloro-5-fluorophenyl)methyl]-3-ethoxypropan-1-amine.
What is the SMILES notation for N-[(2-chloro-5-fluorophenyl)methyl]-3-ethoxypropan-1-amine?
The canonical SMILES for N-[(2-chloro-5-fluorophenyl)methyl]-3-ethoxypropan-1-amine is CCOCCCNCc1cc(F)ccc1Cl.
What is the InChIKey of N-[(2-chloro-5-fluorophenyl)methyl]-3-ethoxypropan-1-amine?
The InChIKey is RWIVQWOGSPLMNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClFNO/c1-2-16-7-3-6-15-9-10-8-11(14)4-5-12(10)13/h4-5,8,15H,2-3,6-7,9H2,1H3.
What are the key properties of N-[(2-chloro-5-fluorophenyl)methyl]-3-ethoxypropan-1-amine?
N-[(2-chloro-5-fluorophenyl)methyl]-3-ethoxypropan-1-amine has a molecular weight of 245.72 g/mol, XLogP of 3.00, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-5-fluorophenyl)methyl]-3-ethoxypropan-1-amine is sourced from PubChem (CID 102615423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).