N-[(3-chloro-4-fluorophenyl)methyl]-1-(3-propoxyphenyl)methanamine

C17H19ClFNO — CID 62539082

IUPACN-[(3-chloro-4-fluorophenyl)methyl]-1-(3-propoxyphenyl)methanamine
SMILESCCCOc1cccc(CNCc2ccc(F)c(Cl)c2)c1
InChIInChI=1S/C17H19ClFNO/c1-2-8-21-15-5-3-4-13(9-15)11-20-12-14-6-7-17(19)16(18)10-14/h3-7,9-10,20H,2,8,11-12H2,1H3
InChIKeyVHFHJDLMPPEORR-UHFFFAOYSA-N
MW307.80 g/mol
LogP4.56
Rot. Bonds7

About N-[(3-chloro-4-fluorophenyl)methyl]-1-(3-propoxyphenyl)methanamine

N-[(3-chloro-4-fluorophenyl)methyl]-1-(3-propoxyphenyl)methanamine (PubChem CID 62539082) has the molecular formula C17H19ClFNO and a molecular weight of 307.80 g/mol. Its IUPAC name is N-[(3-chloro-4-fluorophenyl)methyl]-1-(3-propoxyphenyl)methanamine.

Molecular Properties

Compound NameN-[(3-chloro-4-fluorophenyl)methyl]-1-(3-propoxyphenyl)methanamine
PubChem CID62539082
Molecular FormulaC17H19ClFNO
Molecular Weight307.80 g/mol
Exact Mass307.11
IUPAC NameN-[(3-chloro-4-fluorophenyl)methyl]-1-(3-propoxyphenyl)methanamine
SMILESCCCOc1cccc(CNCc2ccc(F)c(Cl)c2)c1
InChIInChI=1S/C17H19ClFNO/c1-2-8-21-15-5-3-4-13(9-15)11-20-12-14-6-7-17(19)16(18)10-14/h3-7,9-10,20H,2,8,11-12H2,1H3
InChIKeyVHFHJDLMPPEORR-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

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Related Compounds

N-[(3-chloro-4-fluorophenyl)methyl]-1-(3-ethoxyphenyl)methanamine
CID 60615873
N-[[3-[(3-chloro-4-fluorophenyl)methoxy]phenyl]methyl]propan-1-amine
CID 103037800
1-(4-fluorophenyl)-N-[(3-pentoxyphenyl)methyl]methanamine
CID 54803922
2,6-dichloro-N-[(3-propoxyphenyl)methyl]aniline
CID 65467770
4-[[(3-propoxyphenyl)methylamino]methyl]benzonitrile
CID 60957812
3-chloro-4-fluoro-N-[[3-(2-methoxyethoxy)phenyl]methyl]aniline
CID 39446920
N-[(3-chloro-4-fluorophenyl)methyl]ethanamine
CID 62538918
3-chloro-N-[(3-propoxyphenyl)methyl]aniline
CID 39375106
2-fluoro-N-[(3-propoxyphenyl)methyl]aniline
CID 39360348
3-[[(3-chloro-4-fluorophenyl)methylamino]methyl]phenol
CID 55087063
N-[(3-chloro-4-fluorophenyl)methyl]-1-(3-fluoro-4-methylphenyl)methanamine
CID 55244423
N-[(3-butoxyphenyl)methyl]ethanamine
CID 43278316

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-fluorophenyl)methyl]-1-(3-propoxyphenyl)methanamine?
The IUPAC name of N-[(3-chloro-4-fluorophenyl)methyl]-1-(3-propoxyphenyl)methanamine (CID 62539082) is N-[(3-chloro-4-fluorophenyl)methyl]-1-(3-propoxyphenyl)methanamine.
What is the SMILES notation for N-[(3-chloro-4-fluorophenyl)methyl]-1-(3-propoxyphenyl)methanamine?
The canonical SMILES for N-[(3-chloro-4-fluorophenyl)methyl]-1-(3-propoxyphenyl)methanamine is CCCOc1cccc(CNCc2ccc(F)c(Cl)c2)c1.
What is the InChIKey of N-[(3-chloro-4-fluorophenyl)methyl]-1-(3-propoxyphenyl)methanamine?
The InChIKey is VHFHJDLMPPEORR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClFNO/c1-2-8-21-15-5-3-4-13(9-15)11-20-12-14-6-7-17(19)16(18)10-14/h3-7,9-10,20H,2,8,11-12H2,1H3.
What are the key properties of N-[(3-chloro-4-fluorophenyl)methyl]-1-(3-propoxyphenyl)methanamine?
N-[(3-chloro-4-fluorophenyl)methyl]-1-(3-propoxyphenyl)methanamine 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-[(3-chloro-4-fluorophenyl)methyl]-1-(3-propoxyphenyl)methanamine is sourced from PubChem (CID 62539082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).