4-(3-bromo-2-cyclopropyloxy-5-methylphenyl)butan-1-amine

C14H20BrNO — CID 117480540

IUPAC4-(3-bromo-2-cyclopropyloxy-5-methylphenyl)butan-1-amine
SMILESCc1cc(Br)c(OC2CC2)c(CCCCN)c1
InChIInChI=1S/C14H20BrNO/c1-10-8-11(4-2-3-7-16)14(13(15)9-10)17-12-5-6-12/h8-9,12H,2-7,16H2,1H3
InChIKeyFNFLSJNZIXKEKF-UHFFFAOYSA-N
MW298.22 g/mol
LogP3.58
Rot. Bonds6

About 4-(3-bromo-2-cyclopropyloxy-5-methylphenyl)butan-1-amine

4-(3-bromo-2-cyclopropyloxy-5-methylphenyl)butan-1-amine (PubChem CID 117480540) has the molecular formula C14H20BrNO and a molecular weight of 298.22 g/mol. Its IUPAC name is 4-(3-bromo-2-cyclopropyloxy-5-methylphenyl)butan-1-amine.

Molecular Properties

Compound Name4-(3-bromo-2-cyclopropyloxy-5-methylphenyl)butan-1-amine
PubChem CID117480540
Molecular FormulaC14H20BrNO
Molecular Weight298.22 g/mol
Exact Mass297.07
IUPAC Name4-(3-bromo-2-cyclopropyloxy-5-methylphenyl)butan-1-amine
SMILESCc1cc(Br)c(OC2CC2)c(CCCCN)c1
InChIInChI=1S/C14H20BrNO/c1-10-8-11(4-2-3-7-16)14(13(15)9-10)17-12-5-6-12/h8-9,12H,2-7,16H2,1H3
InChIKeyFNFLSJNZIXKEKF-UHFFFAOYSA-N
XLogP3.58
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.22
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-(3-bromo-2-cyclopropyloxy-5-methylphenyl)butan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3-bromo-2-cyclopropyloxy-5-methylphenyl)methanol
CID 84709075
1-(3-bromo-2-cyclopropyloxy-5-methylphenyl)propan-2-ol
CID 117459055
3-(5-bromo-2-cyclopropyloxy-3-methoxyphenyl)propan-1-amine
CID 117483705
3-(3-bromo-2-cyclopropyloxy-5-methylphenyl)butan-1-amine
CID 117480358
4-(2-cyclopropyloxy-5-fluoro-3-methoxyphenyl)butan-1-amine
CID 117386233
4-(2-methoxy-3,5-dimethylphenyl)butan-1-amine
CID 82255348
1-bromo-3-chloro-2-cyclopropyloxy-5-methylbenzene
CID 84710578
4-(3-fluoro-2-methoxy-5-methylphenyl)butan-1-amine
CID 117301941
1-(3-bromo-2-cyclopropyloxy-5-methylphenyl)cyclopropan-1-amine
CID 84812298
2-(3-bromo-2-cyclopropyloxy-5-methylphenyl)propan-1-ol
CID 117459038
1-(3-bromo-2-cyclopropyloxy-5-methylphenyl)cyclopropan-1-ol
CID 117455029
3-(5-bromo-2-cyclopropyloxyphenyl)propan-1-amine
CID 117428416

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-2-cyclopropyloxy-5-methylphenyl)butan-1-amine?
The IUPAC name of 4-(3-bromo-2-cyclopropyloxy-5-methylphenyl)butan-1-amine (CID 117480540) is 4-(3-bromo-2-cyclopropyloxy-5-methylphenyl)butan-1-amine.
What is the SMILES notation for 4-(3-bromo-2-cyclopropyloxy-5-methylphenyl)butan-1-amine?
The canonical SMILES for 4-(3-bromo-2-cyclopropyloxy-5-methylphenyl)butan-1-amine is Cc1cc(Br)c(OC2CC2)c(CCCCN)c1.
What is the InChIKey of 4-(3-bromo-2-cyclopropyloxy-5-methylphenyl)butan-1-amine?
The InChIKey is FNFLSJNZIXKEKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO/c1-10-8-11(4-2-3-7-16)14(13(15)9-10)17-12-5-6-12/h8-9,12H,2-7,16H2,1H3.
What are the key properties of 4-(3-bromo-2-cyclopropyloxy-5-methylphenyl)butan-1-amine?
4-(3-bromo-2-cyclopropyloxy-5-methylphenyl)butan-1-amine has a molecular weight of 298.22 g/mol, XLogP of 3.58, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromo-2-cyclopropyloxy-5-methylphenyl)butan-1-amine is sourced from PubChem (CID 117480540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).