(2-chloro-4-cyclopentyloxy-5-methoxyphenyl)methyl-[(1S)-1-phenylethyl]azanium

C21H27ClNO2+ — CID 7454850

IUPAC(2-chloro-4-cyclopentyloxy-5-methoxyphenyl)methyl-[(1S)-1-phenylethyl]azanium
SMILESCOc1cc(C[NH2+][C@@H](C)c2ccccc2)c(Cl)cc1OC1CCCC1
InChIInChI=1S/C21H26ClNO2/c1-15(16-8-4-3-5-9-16)23-14-17-12-20(24-2)21(13-19(17)22)25-18-10-6-7-11-18/h3-5,8-9,12-13,15,18,23H,6-7,10-11,14H2,1-2H3/p+1/t15-/m0/s1
InChIKeyNYRCOYJBNCJKQQ-HNNXBMFYSA-O
MW360.91 g/mol
LogP4.49
Rot. Bonds7

About (2-chloro-4-cyclopentyloxy-5-methoxyphenyl)methyl-[(1S)-1-phenylethyl]azanium

(2-chloro-4-cyclopentyloxy-5-methoxyphenyl)methyl-[(1S)-1-phenylethyl]azanium (PubChem CID 7454850) has the molecular formula C21H27ClNO2+ and a molecular weight of 360.91 g/mol. Its IUPAC name is (2-chloro-4-cyclopentyloxy-5-methoxyphenyl)methyl-[(1S)-1-phenylethyl]azanium.

Molecular Properties

Compound Name(2-chloro-4-cyclopentyloxy-5-methoxyphenyl)methyl-[(1S)-1-phenylethyl]azanium
PubChem CID7454850
Molecular FormulaC21H27ClNO2+
Molecular Weight360.91 g/mol
Exact Mass360.17
IUPAC Name(2-chloro-4-cyclopentyloxy-5-methoxyphenyl)methyl-[(1S)-1-phenylethyl]azanium
SMILESCOc1cc(C[NH2+][C@@H](C)c2ccccc2)c(Cl)cc1OC1CCCC1
InChIInChI=1S/C21H26ClNO2/c1-15(16-8-4-3-5-9-16)23-14-17-12-20(24-2)21(13-19(17)22)25-18-10-6-7-11-18/h3-5,8-9,12-13,15,18,23H,6-7,10-11,14H2,1-2H3/p+1/t15-/m0/s1
InChIKeyNYRCOYJBNCJKQQ-HNNXBMFYSA-O
XLogP4.49
TPSA35.07 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.91
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(2-chloro-4-cyclopentyloxy-5-methoxyphenyl)butan-1-amine
CID 117479607
2-amino-3-(2-chloro-5-cyclobutyloxy-4-methoxyphenyl)propanoic acid
CID 117482696
1-(2-chloro-5-cyclobutyloxy-4-methoxyphenyl)-2-methylpropan-2-amine
CID 117456463
(5-bromo-2-methoxyphenyl)methyl-[(1S)-1-phenylethyl]azanium
CID 7311451
1-(2-chloro-4-cyclopentyloxy-5-methoxyphenyl)ethanol
CID 117429947
2-(2-chloro-4-cyclopentyloxy-5-methoxyphenyl)propan-1-ol
CID 117458641
2-[(2-chloro-4-cyclopentyloxy-5-methoxyphenyl)methyl]pyrrolidine
CID 117494580
N-[(2-chloro-5-methoxy-4-propan-2-yloxyphenyl)methyl]cycloheptanamine
CID 66530918
2-cyclopentyloxy-1-methoxy-4-(1-phenylmethoxyethyl)benzene
CID 57236952
2-(3-cyclopentyloxy-4-methoxyphenyl)-2-phenylacetaldehyde
CID 102162287
2-cyclopentyloxy-4,5-dimethoxyaniline
CID 83008231
N-[(2-bromo-4-cyclopentyloxy-5-methoxyphenyl)methyl]propan-2-amine
CID 976640

Frequently Asked Questions

What is the IUPAC name of (2-chloro-4-cyclopentyloxy-5-methoxyphenyl)methyl-[(1S)-1-phenylethyl]azanium?
The IUPAC name of (2-chloro-4-cyclopentyloxy-5-methoxyphenyl)methyl-[(1S)-1-phenylethyl]azanium (CID 7454850) is (2-chloro-4-cyclopentyloxy-5-methoxyphenyl)methyl-[(1S)-1-phenylethyl]azanium.
What is the SMILES notation for (2-chloro-4-cyclopentyloxy-5-methoxyphenyl)methyl-[(1S)-1-phenylethyl]azanium?
The canonical SMILES for (2-chloro-4-cyclopentyloxy-5-methoxyphenyl)methyl-[(1S)-1-phenylethyl]azanium is COc1cc(C[NH2+][C@@H](C)c2ccccc2)c(Cl)cc1OC1CCCC1.
What is the InChIKey of (2-chloro-4-cyclopentyloxy-5-methoxyphenyl)methyl-[(1S)-1-phenylethyl]azanium?
The InChIKey is NYRCOYJBNCJKQQ-HNNXBMFYSA-O. The full InChI is InChI=1S/C21H26ClNO2/c1-15(16-8-4-3-5-9-16)23-14-17-12-20(24-2)21(13-19(17)22)25-18-10-6-7-11-18/h3-5,8-9,12-13,15,18,23H,6-7,10-11,14H2,1-2H3/p+1/t15-/m0/s1.
What are the key properties of (2-chloro-4-cyclopentyloxy-5-methoxyphenyl)methyl-[(1S)-1-phenylethyl]azanium?
(2-chloro-4-cyclopentyloxy-5-methoxyphenyl)methyl-[(1S)-1-phenylethyl]azanium has a molecular weight of 360.91 g/mol, XLogP of 4.49, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4-cyclopentyloxy-5-methoxyphenyl)methyl-[(1S)-1-phenylethyl]azanium is sourced from PubChem (CID 7454850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).