N-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-methylbutan-1-amine;hydrochloride

C20H27Cl2NO2 — CID 17210404

IUPACN-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-methylbutan-1-amine;hydrochloride
SMILESCOc1cc(CNCCC(C)C)ccc1OCc1ccccc1Cl.Cl
InChIInChI=1S/C20H26ClNO2.ClH/c1-15(2)10-11-22-13-16-8-9-19(20(12-16)23-3)24-14-17-6-4-5-7-18(17)21;/h4-9,12,15,22H,10-11,13-14H2,1-3H3;1H
InChIKeyKLAXZYTWZCDVPA-UHFFFAOYSA-N
MW384.35 g/mol
LogP5.49
Rot. Bonds9

About N-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-methylbutan-1-amine;hydrochloride

N-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-methylbutan-1-amine;hydrochloride (PubChem CID 17210404) has the molecular formula C20H27Cl2NO2 and a molecular weight of 384.35 g/mol. Its IUPAC name is N-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-methylbutan-1-amine;hydrochloride.

Molecular Properties

Compound NameN-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-methylbutan-1-amine;hydrochloride
PubChem CID17210404
Molecular FormulaC20H27Cl2NO2
Molecular Weight384.35 g/mol
Exact Mass383.14
IUPAC NameN-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-methylbutan-1-amine;hydrochloride
SMILESCOc1cc(CNCCC(C)C)ccc1OCc1ccccc1Cl.Cl
InChIInChI=1S/C20H26ClNO2.ClH/c1-15(2)10-11-22-13-16-8-9-19(20(12-16)23-3)24-14-17-6-4-5-7-18(17)21;/h4-9,12,15,22H,10-11,13-14H2,1-3H3;1H
InChIKeyKLAXZYTWZCDVPA-UHFFFAOYSA-N
XLogP5.49
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.35
LogP ≤ 55.49
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-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-3-methylbutan-1-amine;hydrochloride
CID 17210568
N-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]ethanamine
CID 4716490
N-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-N',N'-dimethylpropane-1,3-diamine;dihydrochloride
CID 17292583
N-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-methylbutan-1-amine
CID 17210575
N-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine;hydrochloride
CID 17290516
N-[[3-methoxy-4-[[3-[[2-methoxy-4-[(3-methylbutylamino)methyl]phenoxy]methyl]phenyl]methoxy]phenyl]methyl]-3-methylbutan-1-amine
CID 44531084
N-[(2-chlorophenyl)methyl]-1-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methanamine;hydrochloride
CID 17289780
N-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(2,4-dichlorophenyl)ethanamine
CID 17209578
N-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-1-pyridin-4-ylmethanamine
CID 3162172
N-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-methylbutan-1-amine;hydrochloride
CID 17210500
1-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-N-(pyridin-3-ylmethyl)methanamine;hydrochloride
CID 17289276
1-[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]-N-[(2-chlorophenyl)methyl]methanamine;hydrochloride
CID 17293750

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-methylbutan-1-amine;hydrochloride?
The IUPAC name of N-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-methylbutan-1-amine;hydrochloride (CID 17210404) is N-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-methylbutan-1-amine;hydrochloride.
What is the SMILES notation for N-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-methylbutan-1-amine;hydrochloride?
The canonical SMILES for N-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-methylbutan-1-amine;hydrochloride is COc1cc(CNCCC(C)C)ccc1OCc1ccccc1Cl.Cl.
What is the InChIKey of N-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-methylbutan-1-amine;hydrochloride?
The InChIKey is KLAXZYTWZCDVPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClNO2.ClH/c1-15(2)10-11-22-13-16-8-9-19(20(12-16)23-3)24-14-17-6-4-5-7-18(17)21;/h4-9,12,15,22H,10-11,13-14H2,1-3H3;1H.
What are the key properties of N-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-methylbutan-1-amine;hydrochloride?
N-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-methylbutan-1-amine;hydrochloride has a molecular weight of 384.35 g/mol, XLogP of 5.49, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-methylbutan-1-amine;hydrochloride is sourced from PubChem (CID 17210404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).