(1R,2S)-N-[[3-(cyclopropylmethoxy)-4-methoxyphenyl]methyl]-1-(2-fluorophenyl)-1-methoxypropan-2-amine

C22H28FNO3 — CID 97337120

IUPAC(1R,2S)-N-[[3-(cyclopropylmethoxy)-4-methoxyphenyl]methyl]-1-(2-fluorophenyl)-1-methoxypropan-2-amine
SMILESCOc1ccc(CN[C@@H](C)C(OC)c2ccccc2F)cc1OCC1CC1
InChIInChI=1S/C22H28FNO3/c1-15(22(26-3)18-6-4-5-7-19(18)23)24-13-17-10-11-20(25-2)21(12-17)27-14-16-8-9-16/h4-7,10-12,15-16,22,24H,8-9,13-14H2,1-3H3/t15-,22?/m0/s1
InChIKeyFGOSSAKNMKYADT-UEDXYCIISA-N
MW373.47 g/mol
LogP4.49
Rot. Bonds10

About (1R,2S)-N-[[3-(cyclopropylmethoxy)-4-methoxyphenyl]methyl]-1-(2-fluorophenyl)-1-methoxypropan-2-amine

(1R,2S)-N-[[3-(cyclopropylmethoxy)-4-methoxyphenyl]methyl]-1-(2-fluorophenyl)-1-methoxypropan-2-amine (PubChem CID 97337120) has the molecular formula C22H28FNO3 and a molecular weight of 373.47 g/mol. Its IUPAC name is (1R,2S)-N-[[3-(cyclopropylmethoxy)-4-methoxyphenyl]methyl]-1-(2-fluorophenyl)-1-methoxypropan-2-amine.

Molecular Properties

Compound Name(1R,2S)-N-[[3-(cyclopropylmethoxy)-4-methoxyphenyl]methyl]-1-(2-fluorophenyl)-1-methoxypropan-2-amine
PubChem CID97337120
Molecular FormulaC22H28FNO3
Molecular Weight373.47 g/mol
Exact Mass373.21
IUPAC Name(1R,2S)-N-[[3-(cyclopropylmethoxy)-4-methoxyphenyl]methyl]-1-(2-fluorophenyl)-1-methoxypropan-2-amine
SMILESCOc1ccc(CN[C@@H](C)C(OC)c2ccccc2F)cc1OCC1CC1
InChIInChI=1S/C22H28FNO3/c1-15(22(26-3)18-6-4-5-7-19(18)23)24-13-17-10-11-20(25-2)21(12-17)27-14-16-8-9-16/h4-7,10-12,15-16,22,24H,8-9,13-14H2,1-3H3/t15-,22?/m0/s1
InChIKeyFGOSSAKNMKYADT-UEDXYCIISA-N
XLogP4.49
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.47
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1R,2S)-N-[[3-(cyclopropylmethoxy)-4-methoxyphenyl]methyl]-1-(2-fluorophenyl)-1-methoxypropan-2-amine with MolForge

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Related Compounds

N-[[3-(cyclopropylmethoxy)-4-methoxyphenyl]methyl]-1-(2-fluorophenyl)-1-methoxypropan-2-amine
CID 75445626
1-cyclopropyl-N-[(3-ethoxy-4-methoxyphenyl)methyl]propan-2-amine
CID 63988275
N-[[3-(cyclopropylmethoxy)-4-methoxyphenyl]methyl]cyclopropanamine
CID 43560119
(1R)-N-[(3-fluoro-4-methoxyphenyl)methyl]-1-(2-fluorophenyl)ethanamine
CID 81379771
4-(chloromethyl)-2-(cyclopropylmethoxy)-1-methoxybenzene
CID 22456846
N-[[4-(cyclopropylmethoxy)-3-methoxyphenyl]methyl]hydroxylamine
CID 117319960
N-[[3-(cyclopentylmethoxy)-4-methoxyphenyl]methyl]-2-methylpropan-2-amine
CID 63056811
1-[3-(cyclopropylmethoxy)-4-fluorophenyl]-N-methylmethanamine
CID 142360414
N-[[3-(cyclopropylmethoxymethoxy)-4-methoxyphenyl]methyl]-2-methylpropan-2-amine
CID 106929288
N-[(4-ethoxy-3-methoxyphenyl)methyl]-3-methylpentan-2-amine
CID 61463346
N-[[3-(cyclopentylmethoxy)-4-methoxyphenyl]methyl]-2-methoxyethanamine
CID 63057311
N-[(3-ethoxy-4-methoxyphenyl)methyl]-4,4,4-trifluorobutan-2-amine
CID 103783679

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-N-[[3-(cyclopropylmethoxy)-4-methoxyphenyl]methyl]-1-(2-fluorophenyl)-1-methoxypropan-2-amine?
The IUPAC name of (1R,2S)-N-[[3-(cyclopropylmethoxy)-4-methoxyphenyl]methyl]-1-(2-fluorophenyl)-1-methoxypropan-2-amine (CID 97337120) is (1R,2S)-N-[[3-(cyclopropylmethoxy)-4-methoxyphenyl]methyl]-1-(2-fluorophenyl)-1-methoxypropan-2-amine.
What is the SMILES notation for (1R,2S)-N-[[3-(cyclopropylmethoxy)-4-methoxyphenyl]methyl]-1-(2-fluorophenyl)-1-methoxypropan-2-amine?
The canonical SMILES for (1R,2S)-N-[[3-(cyclopropylmethoxy)-4-methoxyphenyl]methyl]-1-(2-fluorophenyl)-1-methoxypropan-2-amine is COc1ccc(CN[C@@H](C)C(OC)c2ccccc2F)cc1OCC1CC1.
What is the InChIKey of (1R,2S)-N-[[3-(cyclopropylmethoxy)-4-methoxyphenyl]methyl]-1-(2-fluorophenyl)-1-methoxypropan-2-amine?
The InChIKey is FGOSSAKNMKYADT-UEDXYCIISA-N. The full InChI is InChI=1S/C22H28FNO3/c1-15(22(26-3)18-6-4-5-7-19(18)23)24-13-17-10-11-20(25-2)21(12-17)27-14-16-8-9-16/h4-7,10-12,15-16,22,24H,8-9,13-14H2,1-3H3/t15-,22?/m0/s1.
What are the key properties of (1R,2S)-N-[[3-(cyclopropylmethoxy)-4-methoxyphenyl]methyl]-1-(2-fluorophenyl)-1-methoxypropan-2-amine?
(1R,2S)-N-[[3-(cyclopropylmethoxy)-4-methoxyphenyl]methyl]-1-(2-fluorophenyl)-1-methoxypropan-2-amine has a molecular weight of 373.47 g/mol, XLogP of 4.49, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-N-[[3-(cyclopropylmethoxy)-4-methoxyphenyl]methyl]-1-(2-fluorophenyl)-1-methoxypropan-2-amine is sourced from PubChem (CID 97337120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).