3-(3-bromo-2-cyclopropyloxy-5-methylphenyl)butan-1-amine

C14H20BrNO — CID 117480358

IUPAC3-(3-bromo-2-cyclopropyloxy-5-methylphenyl)butan-1-amine
SMILESCc1cc(Br)c(OC2CC2)c(C(C)CCN)c1
InChIInChI=1S/C14H20BrNO/c1-9-7-12(10(2)5-6-16)14(13(15)8-9)17-11-3-4-11/h7-8,10-11H,3-6,16H2,1-2H3
InChIKeyNVQJMGUMYYBXDZ-UHFFFAOYSA-N
MW298.22 g/mol
LogP3.75
Rot. Bonds5

About 3-(3-bromo-2-cyclopropyloxy-5-methylphenyl)butan-1-amine

3-(3-bromo-2-cyclopropyloxy-5-methylphenyl)butan-1-amine (PubChem CID 117480358) has the molecular formula C14H20BrNO and a molecular weight of 298.22 g/mol. Its IUPAC name is 3-(3-bromo-2-cyclopropyloxy-5-methylphenyl)butan-1-amine.

Molecular Properties

Compound Name3-(3-bromo-2-cyclopropyloxy-5-methylphenyl)butan-1-amine
PubChem CID117480358
Molecular FormulaC14H20BrNO
Molecular Weight298.22 g/mol
Exact Mass297.07
IUPAC Name3-(3-bromo-2-cyclopropyloxy-5-methylphenyl)butan-1-amine
SMILESCc1cc(Br)c(OC2CC2)c(C(C)CCN)c1
InChIInChI=1S/C14H20BrNO/c1-9-7-12(10(2)5-6-16)14(13(15)8-9)17-11-3-4-11/h7-8,10-11H,3-6,16H2,1-2H3
InChIKeyNVQJMGUMYYBXDZ-UHFFFAOYSA-N
XLogP3.75
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.22
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(3-chloro-2-cyclopropyloxy-5-methylphenyl)butan-1-amine
CID 117387789
2-(3-bromo-2-cyclopropyloxy-5-methylphenyl)propan-1-ol
CID 117459038
3-(3-bromo-2-cyclopropyloxy-5-methylphenyl)butanal
CID 117478598
4-(3-bromo-2-cyclopropyloxy-5-methylphenyl)butan-1-amine
CID 117480540
1-(3-bromo-2-cyclopropyloxy-5-methylphenyl)propan-2-ol
CID 117459055
1-bromo-3-chloro-2-cyclopropyloxy-5-methylbenzene
CID 84710578
(3-bromo-2-cyclopropyloxy-5-methylphenyl)methanol
CID 84709075
1-(3-bromo-2-cyclopropyloxy-5-methylphenyl)cyclopropan-1-amine
CID 84812298
2-(3-bromo-4-cyclopropyloxy-5-methoxyphenyl)propan-1-amine
CID 117483716
3-(2-bromo-4,6-dimethylphenyl)butan-1-amine
CID 84805272
3-(2-bromo-6-methoxy-4-methylphenyl)butan-1-amine
CID 84809713
2-amino-1-(3-bromo-2-cyclopropyloxy-5-fluorophenyl)ethanol
CID 117468296

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-2-cyclopropyloxy-5-methylphenyl)butan-1-amine?
The IUPAC name of 3-(3-bromo-2-cyclopropyloxy-5-methylphenyl)butan-1-amine (CID 117480358) is 3-(3-bromo-2-cyclopropyloxy-5-methylphenyl)butan-1-amine.
What is the SMILES notation for 3-(3-bromo-2-cyclopropyloxy-5-methylphenyl)butan-1-amine?
The canonical SMILES for 3-(3-bromo-2-cyclopropyloxy-5-methylphenyl)butan-1-amine is Cc1cc(Br)c(OC2CC2)c(C(C)CCN)c1.
What is the InChIKey of 3-(3-bromo-2-cyclopropyloxy-5-methylphenyl)butan-1-amine?
The InChIKey is NVQJMGUMYYBXDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO/c1-9-7-12(10(2)5-6-16)14(13(15)8-9)17-11-3-4-11/h7-8,10-11H,3-6,16H2,1-2H3.
What are the key properties of 3-(3-bromo-2-cyclopropyloxy-5-methylphenyl)butan-1-amine?
3-(3-bromo-2-cyclopropyloxy-5-methylphenyl)butan-1-amine has a molecular weight of 298.22 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-2-cyclopropyloxy-5-methylphenyl)butan-1-amine is sourced from PubChem (CID 117480358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).