N-[[4-[(4-chloro-2-fluorophenyl)methoxy]phenyl]methyl]propan-1-amine

C17H19ClFNO — CID 114847795

IUPACN-[[4-[(4-chloro-2-fluorophenyl)methoxy]phenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(OCc2ccc(Cl)cc2F)cc1
InChIInChI=1S/C17H19ClFNO/c1-2-9-20-11-13-3-7-16(8-4-13)21-12-14-5-6-15(18)10-17(14)19/h3-8,10,20H,2,9,11-12H2,1H3
InChIKeyRTSLQSKZURNBGM-UHFFFAOYSA-N
MW307.80 g/mol
LogP4.56
Rot. Bonds7

About N-[[4-[(4-chloro-2-fluorophenyl)methoxy]phenyl]methyl]propan-1-amine

N-[[4-[(4-chloro-2-fluorophenyl)methoxy]phenyl]methyl]propan-1-amine (PubChem CID 114847795) has the molecular formula C17H19ClFNO and a molecular weight of 307.80 g/mol. Its IUPAC name is N-[[4-[(4-chloro-2-fluorophenyl)methoxy]phenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[4-[(4-chloro-2-fluorophenyl)methoxy]phenyl]methyl]propan-1-amine
PubChem CID114847795
Molecular FormulaC17H19ClFNO
Molecular Weight307.80 g/mol
Exact Mass307.11
IUPAC NameN-[[4-[(4-chloro-2-fluorophenyl)methoxy]phenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(OCc2ccc(Cl)cc2F)cc1
InChIInChI=1S/C17H19ClFNO/c1-2-9-20-11-13-3-7-16(8-4-13)21-12-14-5-6-15(18)10-17(14)19/h3-8,10,20H,2,9,11-12H2,1H3
InChIKeyRTSLQSKZURNBGM-UHFFFAOYSA-N
XLogP4.56
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.80
LogP ≤ 54.56
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-[[4-[(4-bromo-2-fluorophenyl)methoxy]phenyl]methyl]propan-1-amine
CID 63500958
N-[[5-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]methyl]propan-1-amine
CID 114848226
4-chloro-1-[(4-ethylphenoxy)methyl]-2-fluorobenzene
CID 114860237
N-[[4-[(3,4-difluorophenyl)methoxy]phenyl]methyl]propan-1-amine
CID 82918137
N-[[2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]methyl]propan-1-amine
CID 114847805
N-[[4-[(4-fluorophenoxy)methyl]phenyl]methyl]propan-1-amine
CID 62453982
N-[[4-[(2,3-dichlorophenyl)methoxy]phenyl]methyl]propan-1-amine
CID 107305709
N-[[5-[(5-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]methyl]propan-1-amine
CID 103046448
N-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-3-methylbutan-1-amine;hydrochloride
CID 17210398
N-[[3-[(4-bromo-2-fluorophenyl)methoxy]phenyl]methyl]propan-1-amine
CID 63501140
1-[(4-bromophenoxy)methyl]-4-chloro-2-fluorobenzene
CID 97046774
N'-[4-[(4-chloro-2-fluorophenyl)methoxy]phenyl]ethane-1,2-diamine
CID 117097512

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(4-chloro-2-fluorophenyl)methoxy]phenyl]methyl]propan-1-amine?
The IUPAC name of N-[[4-[(4-chloro-2-fluorophenyl)methoxy]phenyl]methyl]propan-1-amine (CID 114847795) is N-[[4-[(4-chloro-2-fluorophenyl)methoxy]phenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[4-[(4-chloro-2-fluorophenyl)methoxy]phenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[4-[(4-chloro-2-fluorophenyl)methoxy]phenyl]methyl]propan-1-amine is CCCNCc1ccc(OCc2ccc(Cl)cc2F)cc1.
What is the InChIKey of N-[[4-[(4-chloro-2-fluorophenyl)methoxy]phenyl]methyl]propan-1-amine?
The InChIKey is RTSLQSKZURNBGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClFNO/c1-2-9-20-11-13-3-7-16(8-4-13)21-12-14-5-6-15(18)10-17(14)19/h3-8,10,20H,2,9,11-12H2,1H3.
What are the key properties of N-[[4-[(4-chloro-2-fluorophenyl)methoxy]phenyl]methyl]propan-1-amine?
N-[[4-[(4-chloro-2-fluorophenyl)methoxy]phenyl]methyl]propan-1-amine has a molecular weight of 307.80 g/mol, XLogP of 4.56, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(4-chloro-2-fluorophenyl)methoxy]phenyl]methyl]propan-1-amine is sourced from PubChem (CID 114847795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).