1-[5-[2-(cyclopropylmethoxy)ethyl]-2-methoxyphenyl]butan-2-amine;hydrochloride

C17H28ClNO2 — CID 170890268

IUPAC1-[5-[2-(cyclopropylmethoxy)ethyl]-2-methoxyphenyl]butan-2-amine;hydrochloride
SMILESCCC(N)Cc1cc(CCOCC2CC2)ccc1OC.Cl
InChIInChI=1S/C17H27NO2.ClH/c1-3-16(18)11-15-10-13(6-7-17(15)19-2)8-9-20-12-14-4-5-14;/h6-7,10,14,16H,3-5,8-9,11-12,18H2,1-2H3;1H
InChIKeyCWQCCMNJQXZHTL-UHFFFAOYSA-N
MW313.87 g/mol
LogP3.37
Rot. Bonds9

About 1-[5-[2-(cyclopropylmethoxy)ethyl]-2-methoxyphenyl]butan-2-amine;hydrochloride

1-[5-[2-(cyclopropylmethoxy)ethyl]-2-methoxyphenyl]butan-2-amine;hydrochloride (PubChem CID 170890268) has the molecular formula C17H28ClNO2 and a molecular weight of 313.87 g/mol. Its IUPAC name is 1-[5-[2-(cyclopropylmethoxy)ethyl]-2-methoxyphenyl]butan-2-amine;hydrochloride.

Molecular Properties

Compound Name1-[5-[2-(cyclopropylmethoxy)ethyl]-2-methoxyphenyl]butan-2-amine;hydrochloride
PubChem CID170890268
Molecular FormulaC17H28ClNO2
Molecular Weight313.87 g/mol
Exact Mass313.18
IUPAC Name1-[5-[2-(cyclopropylmethoxy)ethyl]-2-methoxyphenyl]butan-2-amine;hydrochloride
SMILESCCC(N)Cc1cc(CCOCC2CC2)ccc1OC.Cl
InChIInChI=1S/C17H27NO2.ClH/c1-3-16(18)11-15-10-13(6-7-17(15)19-2)8-9-20-12-14-4-5-14;/h6-7,10,14,16H,3-5,8-9,11-12,18H2,1-2H3;1H
InChIKeyCWQCCMNJQXZHTL-UHFFFAOYSA-N
XLogP3.37
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.87
LogP ≤ 53.37
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

1-[5-[2-(cyclopropylmethoxy)ethyl]-2-propoxyphenyl]butan-2-amine;hydrochloride
CID 170890274
1-(2-methoxy-5-propylphenyl)butan-2-amine
CID 170890563
1-(2-methoxy-5-methylphenyl)butan-2-amine;hydrochloride
CID 170889680
1-[2-(cyclopropylmethoxy)-5-propylphenyl]propan-2-amine;hydrochloride
CID 170894127
1-[5-butan-2-yl-2-(cyclopropylmethoxy)phenyl]butan-2-amine;hydrochloride
CID 170889904
1-[4-(cyclopropylmethoxy)-2,3-dimethylphenyl]butan-2-amine;hydrochloride
CID 170890247
1-[3-benzyl-4-(cyclopropylmethoxy)phenyl]butan-2-amine
CID 170890609
[3-(cyclopropylmethoxymethyl)-4-methoxyphenyl]methanol
CID 62017661
1-[5-chloro-2-(cyclopropylmethoxy)-3-methoxyphenyl]butan-2-amine
CID 104667102
1-[3-butan-2-yl-4-(cyclopropylmethoxy)phenyl]butan-2-amine
CID 170889903
1-(5-ethyl-2-methoxyphenyl)-3-pyrrolidin-1-ylpropan-2-amine
CID 112512787
1-(4-cyclopropyl-3-methoxyphenyl)butan-2-amine
CID 118252120

Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-(cyclopropylmethoxy)ethyl]-2-methoxyphenyl]butan-2-amine;hydrochloride?
The IUPAC name of 1-[5-[2-(cyclopropylmethoxy)ethyl]-2-methoxyphenyl]butan-2-amine;hydrochloride (CID 170890268) is 1-[5-[2-(cyclopropylmethoxy)ethyl]-2-methoxyphenyl]butan-2-amine;hydrochloride.
What is the SMILES notation for 1-[5-[2-(cyclopropylmethoxy)ethyl]-2-methoxyphenyl]butan-2-amine;hydrochloride?
The canonical SMILES for 1-[5-[2-(cyclopropylmethoxy)ethyl]-2-methoxyphenyl]butan-2-amine;hydrochloride is CCC(N)Cc1cc(CCOCC2CC2)ccc1OC.Cl.
What is the InChIKey of 1-[5-[2-(cyclopropylmethoxy)ethyl]-2-methoxyphenyl]butan-2-amine;hydrochloride?
The InChIKey is CWQCCMNJQXZHTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO2.ClH/c1-3-16(18)11-15-10-13(6-7-17(15)19-2)8-9-20-12-14-4-5-14;/h6-7,10,14,16H,3-5,8-9,11-12,18H2,1-2H3;1H.
What are the key properties of 1-[5-[2-(cyclopropylmethoxy)ethyl]-2-methoxyphenyl]butan-2-amine;hydrochloride?
1-[5-[2-(cyclopropylmethoxy)ethyl]-2-methoxyphenyl]butan-2-amine;hydrochloride has a molecular weight of 313.87 g/mol, XLogP of 3.37, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[2-(cyclopropylmethoxy)ethyl]-2-methoxyphenyl]butan-2-amine;hydrochloride is sourced from PubChem (CID 170890268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).