1-[3-benzyl-4-(cyclopropylmethoxy)phenyl]butan-2-amine

C21H27NO — CID 170890609

IUPAC1-[3-benzyl-4-(cyclopropylmethoxy)phenyl]butan-2-amine
SMILESCCC(N)Cc1ccc(OCC2CC2)c(Cc2ccccc2)c1
InChIInChI=1S/C21H27NO/c1-2-20(22)14-18-10-11-21(23-15-17-8-9-17)19(13-18)12-16-6-4-3-5-7-16/h3-7,10-11,13,17,20H,2,8-9,12,14-15,22H2,1H3
InChIKeySIDZHTVSBKQICT-UHFFFAOYSA-N
MW309.45 g/mol
LogP4.35
Rot. Bonds8

About 1-[3-benzyl-4-(cyclopropylmethoxy)phenyl]butan-2-amine

1-[3-benzyl-4-(cyclopropylmethoxy)phenyl]butan-2-amine (PubChem CID 170890609) has the molecular formula C21H27NO and a molecular weight of 309.45 g/mol. Its IUPAC name is 1-[3-benzyl-4-(cyclopropylmethoxy)phenyl]butan-2-amine.

Molecular Properties

Compound Name1-[3-benzyl-4-(cyclopropylmethoxy)phenyl]butan-2-amine
PubChem CID170890609
Molecular FormulaC21H27NO
Molecular Weight309.45 g/mol
Exact Mass309.21
IUPAC Name1-[3-benzyl-4-(cyclopropylmethoxy)phenyl]butan-2-amine
SMILESCCC(N)Cc1ccc(OCC2CC2)c(Cc2ccccc2)c1
InChIInChI=1S/C21H27NO/c1-2-20(22)14-18-10-11-21(23-15-17-8-9-17)19(13-18)12-16-6-4-3-5-7-16/h3-7,10-11,13,17,20H,2,8-9,12,14-15,22H2,1H3
InChIKeySIDZHTVSBKQICT-UHFFFAOYSA-N
XLogP4.35
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.45
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[3-butan-2-yl-4-(cyclopropylmethoxy)phenyl]butan-2-amine
CID 170889903
1-[3-(cyclobutylmethoxy)phenyl]butan-2-amine
CID 65459310
1-[5-butan-2-yl-2-(cyclopropylmethoxy)phenyl]butan-2-amine;hydrochloride
CID 170889904
1-[2-(cyclopropylmethoxy)-5-propylphenyl]propan-2-amine;hydrochloride
CID 170894127
1-[4-(cyclobutylmethoxy)phenyl]butan-2-amine
CID 65459298
1-[4-(cyclopropylmethoxy)-2,3-dimethylphenyl]butan-2-amine;hydrochloride
CID 170890247
1-[5-[2-(cyclopropylmethoxy)ethyl]-2-propoxyphenyl]butan-2-amine;hydrochloride
CID 170890274
1-(4-ethoxy-3-propylphenyl)butan-2-amine;hydrochloride
CID 170890481
1-[3-bromo-4-(cyclopropylmethoxy)phenyl]propan-2-amine
CID 63052009
1-[3-bromo-4-(oxolan-3-ylmethoxy)phenyl]butan-2-amine
CID 63052364
1-(3-fluoro-4-phenylmethoxyphenyl)butan-2-amine
CID 107693258
1-[4-(cyclopentylmethoxy)-3-ethoxyphenyl]propan-2-amine
CID 61342843

Frequently Asked Questions

What is the IUPAC name of 1-[3-benzyl-4-(cyclopropylmethoxy)phenyl]butan-2-amine?
The IUPAC name of 1-[3-benzyl-4-(cyclopropylmethoxy)phenyl]butan-2-amine (CID 170890609) is 1-[3-benzyl-4-(cyclopropylmethoxy)phenyl]butan-2-amine.
What is the SMILES notation for 1-[3-benzyl-4-(cyclopropylmethoxy)phenyl]butan-2-amine?
The canonical SMILES for 1-[3-benzyl-4-(cyclopropylmethoxy)phenyl]butan-2-amine is CCC(N)Cc1ccc(OCC2CC2)c(Cc2ccccc2)c1.
What is the InChIKey of 1-[3-benzyl-4-(cyclopropylmethoxy)phenyl]butan-2-amine?
The InChIKey is SIDZHTVSBKQICT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO/c1-2-20(22)14-18-10-11-21(23-15-17-8-9-17)19(13-18)12-16-6-4-3-5-7-16/h3-7,10-11,13,17,20H,2,8-9,12,14-15,22H2,1H3.
What are the key properties of 1-[3-benzyl-4-(cyclopropylmethoxy)phenyl]butan-2-amine?
1-[3-benzyl-4-(cyclopropylmethoxy)phenyl]butan-2-amine has a molecular weight of 309.45 g/mol, XLogP of 4.35, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-benzyl-4-(cyclopropylmethoxy)phenyl]butan-2-amine is sourced from PubChem (CID 170890609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).