(3-chloro-4,5-dimethoxyphenyl)methyl-[(1S)-1-phenylethyl]azanium

C17H21ClNO2+ — CID 7311517

IUPAC(3-chloro-4,5-dimethoxyphenyl)methyl-[(1S)-1-phenylethyl]azanium
SMILESCOc1cc(C[NH2+][C@@H](C)c2ccccc2)cc(Cl)c1OC
InChIInChI=1S/C17H20ClNO2/c1-12(14-7-5-4-6-8-14)19-11-13-9-15(18)17(21-3)16(10-13)20-2/h4-10,12,19H,11H2,1-3H3/p+1/t12-/m0/s1
InChIKeyCOQUEZINISKNBK-LBPRGKRZSA-O
MW306.81 g/mol
LogP3.18
Rot. Bonds6

About (3-chloro-4,5-dimethoxyphenyl)methyl-[(1S)-1-phenylethyl]azanium

(3-chloro-4,5-dimethoxyphenyl)methyl-[(1S)-1-phenylethyl]azanium (PubChem CID 7311517) has the molecular formula C17H21ClNO2+ and a molecular weight of 306.81 g/mol. Its IUPAC name is (3-chloro-4,5-dimethoxyphenyl)methyl-[(1S)-1-phenylethyl]azanium.

Molecular Properties

Compound Name(3-chloro-4,5-dimethoxyphenyl)methyl-[(1S)-1-phenylethyl]azanium
PubChem CID7311517
Molecular FormulaC17H21ClNO2+
Molecular Weight306.81 g/mol
Exact Mass306.13
IUPAC Name(3-chloro-4,5-dimethoxyphenyl)methyl-[(1S)-1-phenylethyl]azanium
SMILESCOc1cc(C[NH2+][C@@H](C)c2ccccc2)cc(Cl)c1OC
InChIInChI=1S/C17H20ClNO2/c1-12(14-7-5-4-6-8-14)19-11-13-9-15(18)17(21-3)16(10-13)20-2/h4-10,12,19H,11H2,1-3H3/p+1/t12-/m0/s1
InChIKeyCOQUEZINISKNBK-LBPRGKRZSA-O
XLogP3.18
TPSA35.07 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.81
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl-(1-phenylethyl)azanium chloride
CID 44665971
(3-methoxy-4-prop-2-ynoxyphenyl)methyl-[(1S)-1-phenylethyl]azanium
CID 2200629
(5-bromo-2-methoxyphenyl)methyl-[(1S)-1-phenylethyl]azanium
CID 7311451
1-(3-chloro-4,5-dimethoxyphenyl)-2-phenylethanamine
CID 60955928
N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-4-phenylbutan-2-amine;hydrochloride
CID 17211280
(2-chlorophenyl)methyl-[(1R)-1-phenylethyl]azanium
CID 6948605
N-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-phenylethanamine
CID 4715541
N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-1-(2-methylphenyl)ethanamine
CID 78805239
(1-carboxy-2-phenylethyl)-[(3,4,5-trimethoxyphenyl)methyl]azanium chloride
CID 110180890
(4-ethylphenyl)methyl-[(1R)-1-phenylethyl]azanium
CID 7994193
3-(3-chloro-4,5-dimethoxyphenyl)propan-1-amine
CID 82161696
3-chloro-4,5-dimethoxy-N-[(2R)-2-phenylpropyl]benzamide
CID 9301624

Frequently Asked Questions

What is the IUPAC name of (3-chloro-4,5-dimethoxyphenyl)methyl-[(1S)-1-phenylethyl]azanium?
The IUPAC name of (3-chloro-4,5-dimethoxyphenyl)methyl-[(1S)-1-phenylethyl]azanium (CID 7311517) is (3-chloro-4,5-dimethoxyphenyl)methyl-[(1S)-1-phenylethyl]azanium.
What is the SMILES notation for (3-chloro-4,5-dimethoxyphenyl)methyl-[(1S)-1-phenylethyl]azanium?
The canonical SMILES for (3-chloro-4,5-dimethoxyphenyl)methyl-[(1S)-1-phenylethyl]azanium is COc1cc(C[NH2+][C@@H](C)c2ccccc2)cc(Cl)c1OC.
What is the InChIKey of (3-chloro-4,5-dimethoxyphenyl)methyl-[(1S)-1-phenylethyl]azanium?
The InChIKey is COQUEZINISKNBK-LBPRGKRZSA-O. The full InChI is InChI=1S/C17H20ClNO2/c1-12(14-7-5-4-6-8-14)19-11-13-9-15(18)17(21-3)16(10-13)20-2/h4-10,12,19H,11H2,1-3H3/p+1/t12-/m0/s1.
What are the key properties of (3-chloro-4,5-dimethoxyphenyl)methyl-[(1S)-1-phenylethyl]azanium?
(3-chloro-4,5-dimethoxyphenyl)methyl-[(1S)-1-phenylethyl]azanium has a molecular weight of 306.81 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4,5-dimethoxyphenyl)methyl-[(1S)-1-phenylethyl]azanium is sourced from PubChem (CID 7311517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).