N-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-propan-2-yloxypropan-1-amine;hydrochloride

C21H29ClFNO3 — CID 17208854

IUPACN-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-propan-2-yloxypropan-1-amine;hydrochloride
SMILESCOc1cc(CNCCCOC(C)C)ccc1OCc1ccc(F)cc1.Cl
InChIInChI=1S/C21H28FNO3.ClH/c1-16(2)25-12-4-11-23-14-18-7-10-20(21(13-18)24-3)26-15-17-5-8-19(22)9-6-17;/h5-10,13,16,23H,4,11-12,14-15H2,1-3H3;1H
InChIKeyQEGHFPSNFHOKBZ-UHFFFAOYSA-N
MW397.92 g/mol
LogP4.74
Rot. Bonds11

About N-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-propan-2-yloxypropan-1-amine;hydrochloride

N-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-propan-2-yloxypropan-1-amine;hydrochloride (PubChem CID 17208854) has the molecular formula C21H29ClFNO3 and a molecular weight of 397.92 g/mol. Its IUPAC name is N-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-propan-2-yloxypropan-1-amine;hydrochloride.

Molecular Properties

Compound NameN-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-propan-2-yloxypropan-1-amine;hydrochloride
PubChem CID17208854
Molecular FormulaC21H29ClFNO3
Molecular Weight397.92 g/mol
Exact Mass397.18
IUPAC NameN-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-propan-2-yloxypropan-1-amine;hydrochloride
SMILESCOc1cc(CNCCCOC(C)C)ccc1OCc1ccc(F)cc1.Cl
InChIInChI=1S/C21H28FNO3.ClH/c1-16(2)25-12-4-11-23-14-18-7-10-20(21(13-18)24-3)26-15-17-5-8-19(22)9-6-17;/h5-10,13,16,23H,4,11-12,14-15H2,1-3H3;1H
InChIKeyQEGHFPSNFHOKBZ-UHFFFAOYSA-N
XLogP4.74
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.92
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]pentan-1-ol;hydrochloride
CID 17211553
N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-propan-2-yloxypropan-1-amine
CID 29044259
N-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-phenylethanamine
CID 4715731
N-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-1-(4-fluorophenyl)methanamine;hydrochloride
CID 17292580
N-[(3-bromo-4-phenylmethoxyphenyl)methyl]-3-propan-2-yloxypropan-1-amine;hydrochloride
CID 17209158
1-(4-fluorophenyl)-N-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]methanamine
CID 4719742
2-(4-chlorophenyl)-N-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]ethanamine
CID 17208437
N-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-3-propan-2-yloxypropan-1-amine
CID 17208929
N,N'-bis[(3-methoxy-4-phenylmethoxyphenyl)methyl]butane-1,4-diamine
CID 57403137
N-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-ethoxypropan-1-amine;hydrochloride
CID 17290583
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-propan-2-yloxypropan-1-amine;hydrochloride
CID 17208829
N-[(4-butoxy-3-ethoxyphenyl)methyl]-3-propan-2-yloxypropan-1-amine
CID 19590756

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-propan-2-yloxypropan-1-amine;hydrochloride?
The IUPAC name of N-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-propan-2-yloxypropan-1-amine;hydrochloride (CID 17208854) is N-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-propan-2-yloxypropan-1-amine;hydrochloride.
What is the SMILES notation for N-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-propan-2-yloxypropan-1-amine;hydrochloride?
The canonical SMILES for N-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-propan-2-yloxypropan-1-amine;hydrochloride is COc1cc(CNCCCOC(C)C)ccc1OCc1ccc(F)cc1.Cl.
What is the InChIKey of N-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-propan-2-yloxypropan-1-amine;hydrochloride?
The InChIKey is QEGHFPSNFHOKBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FNO3.ClH/c1-16(2)25-12-4-11-23-14-18-7-10-20(21(13-18)24-3)26-15-17-5-8-19(22)9-6-17;/h5-10,13,16,23H,4,11-12,14-15H2,1-3H3;1H.
What are the key properties of N-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-propan-2-yloxypropan-1-amine;hydrochloride?
N-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-propan-2-yloxypropan-1-amine;hydrochloride has a molecular weight of 397.92 g/mol, XLogP of 4.74, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-propan-2-yloxypropan-1-amine;hydrochloride is sourced from PubChem (CID 17208854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).