N-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-methylbutan-1-amine

C20H25ClFNO2 — CID 17210575

IUPACN-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-methylbutan-1-amine
SMILESCOc1cc(CNCCC(C)C)ccc1OCc1c(F)cccc1Cl
InChIInChI=1S/C20H25ClFNO2/c1-14(2)9-10-23-12-15-7-8-19(20(11-15)24-3)25-13-16-17(21)5-4-6-18(16)22/h4-8,11,14,23H,9-10,12-13H2,1-3H3
InChIKeyISSSQHKJDAIZTP-UHFFFAOYSA-N
MW365.88 g/mol
LogP5.20
Rot. Bonds9

About N-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-methylbutan-1-amine

N-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-methylbutan-1-amine (PubChem CID 17210575) has the molecular formula C20H25ClFNO2 and a molecular weight of 365.88 g/mol. Its IUPAC name is N-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-methylbutan-1-amine.

Molecular Properties

Compound NameN-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-methylbutan-1-amine
PubChem CID17210575
Molecular FormulaC20H25ClFNO2
Molecular Weight365.88 g/mol
Exact Mass365.16
IUPAC NameN-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-methylbutan-1-amine
SMILESCOc1cc(CNCCC(C)C)ccc1OCc1c(F)cccc1Cl
InChIInChI=1S/C20H25ClFNO2/c1-14(2)9-10-23-12-15-7-8-19(20(11-15)24-3)25-13-16-17(21)5-4-6-18(16)22/h4-8,11,14,23H,9-10,12-13H2,1-3H3
InChIKeyISSSQHKJDAIZTP-UHFFFAOYSA-N
XLogP5.20
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.88
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-methylbutan-1-amine
CID 66530086
2-[3-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]propylamino]ethanol
CID 17214251
N-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-methylbutan-1-amine;hydrochloride
CID 17210404
N-[[3-methoxy-4-[[3-[[2-methoxy-4-[(3-methylbutylamino)methyl]phenoxy]methyl]phenyl]methoxy]phenyl]methyl]-3-methylbutan-1-amine
CID 44531084
4-[2-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]ethyl]benzenesulfonamide
CID 4719664
2-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]butan-1-ol
CID 4719354
4-[[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]methyl]benzoic acid
CID 4719760
2-(4-chlorophenyl)-N-[[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]ethanamine
CID 17208609
N-[[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine;hydrochloride
CID 17293841
N'-[[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-N-ethylpropane-1,3-diamine
CID 17215642
2-amino-3-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]propan-1-ol
CID 170892579
N-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]cycloheptanamine;hydrochloride
CID 17294391

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-methylbutan-1-amine?
The IUPAC name of N-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-methylbutan-1-amine (CID 17210575) is N-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-methylbutan-1-amine.
What is the SMILES notation for N-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-methylbutan-1-amine?
The canonical SMILES for N-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-methylbutan-1-amine is COc1cc(CNCCC(C)C)ccc1OCc1c(F)cccc1Cl.
What is the InChIKey of N-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-methylbutan-1-amine?
The InChIKey is ISSSQHKJDAIZTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClFNO2/c1-14(2)9-10-23-12-15-7-8-19(20(11-15)24-3)25-13-16-17(21)5-4-6-18(16)22/h4-8,11,14,23H,9-10,12-13H2,1-3H3.
What are the key properties of N-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-methylbutan-1-amine?
N-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-methylbutan-1-amine has a molecular weight of 365.88 g/mol, XLogP of 5.20, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-methylbutan-1-amine is sourced from PubChem (CID 17210575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).