5-(3-bromo-4-propoxyphenyl)-3,3-dimethylpentan-1-amine

C16H26BrNO — CID 104662970

IUPAC5-(3-bromo-4-propoxyphenyl)-3,3-dimethylpentan-1-amine
SMILESCCCOc1ccc(CCC(C)(C)CCN)cc1Br
InChIInChI=1S/C16H26BrNO/c1-4-11-19-15-6-5-13(12-14(15)17)7-8-16(2,3)9-10-18/h5-6,12H,4,7-11,18H2,1-3H3
InChIKeyVVUDGGNKSVGXCD-UHFFFAOYSA-N
MW328.29 g/mol
LogP4.55
Rot. Bonds8

About 5-(3-bromo-4-propoxyphenyl)-3,3-dimethylpentan-1-amine

5-(3-bromo-4-propoxyphenyl)-3,3-dimethylpentan-1-amine (PubChem CID 104662970) has the molecular formula C16H26BrNO and a molecular weight of 328.29 g/mol. Its IUPAC name is 5-(3-bromo-4-propoxyphenyl)-3,3-dimethylpentan-1-amine.

Molecular Properties

Compound Name5-(3-bromo-4-propoxyphenyl)-3,3-dimethylpentan-1-amine
PubChem CID104662970
Molecular FormulaC16H26BrNO
Molecular Weight328.29 g/mol
Exact Mass327.12
IUPAC Name5-(3-bromo-4-propoxyphenyl)-3,3-dimethylpentan-1-amine
SMILESCCCOc1ccc(CCC(C)(C)CCN)cc1Br
InChIInChI=1S/C16H26BrNO/c1-4-11-19-15-6-5-13(12-14(15)17)7-8-16(2,3)9-10-18/h5-6,12H,4,7-11,18H2,1-3H3
InChIKeyVVUDGGNKSVGXCD-UHFFFAOYSA-N
XLogP4.55
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.29
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(3,4-dipropoxyphenyl)-2,2-dimethylbutan-1-amine
CID 65301015
methyl 3-(3-bromo-4-propoxyphenyl)propanoate
CID 11449462
5-(4-methoxy-3-methylphenyl)-3,3-dimethylpentan-1-amine
CID 65305287
(3-bromo-4-pentoxyphenyl)methanamine
CID 63047212
2-[3-bromo-4-(3-ethylsulfanylpropoxy)phenyl]ethanamine
CID 113474019
5-(3-bromo-4-ethoxyphenyl)pentan-1-amine
CID 104662909
5-[3-bromo-4-(2-methoxyethoxy)phenyl]pentan-1-amine
CID 113438566
2-[3-bromo-4-(4-methylpentoxy)phenyl]ethanamine
CID 83162261
N-[(3-bromo-4-propoxyphenyl)methyl]cyclooctanamine
CID 29222775
N-[(3-bromo-4-propoxyphenyl)methyl]-1-(4-fluorophenyl)methanamine
CID 29222747
N-[(3-bromo-4-propoxyphenyl)methyl]cyclopropanamine
CID 29222762
5-(3-bromo-4-propoxyphenyl)-N-(2-methylpropyl)pentan-1-amine
CID 104662947

Frequently Asked Questions

What is the IUPAC name of 5-(3-bromo-4-propoxyphenyl)-3,3-dimethylpentan-1-amine?
The IUPAC name of 5-(3-bromo-4-propoxyphenyl)-3,3-dimethylpentan-1-amine (CID 104662970) is 5-(3-bromo-4-propoxyphenyl)-3,3-dimethylpentan-1-amine.
What is the SMILES notation for 5-(3-bromo-4-propoxyphenyl)-3,3-dimethylpentan-1-amine?
The canonical SMILES for 5-(3-bromo-4-propoxyphenyl)-3,3-dimethylpentan-1-amine is CCCOc1ccc(CCC(C)(C)CCN)cc1Br.
What is the InChIKey of 5-(3-bromo-4-propoxyphenyl)-3,3-dimethylpentan-1-amine?
The InChIKey is VVUDGGNKSVGXCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26BrNO/c1-4-11-19-15-6-5-13(12-14(15)17)7-8-16(2,3)9-10-18/h5-6,12H,4,7-11,18H2,1-3H3.
What are the key properties of 5-(3-bromo-4-propoxyphenyl)-3,3-dimethylpentan-1-amine?
5-(3-bromo-4-propoxyphenyl)-3,3-dimethylpentan-1-amine has a molecular weight of 328.29 g/mol, XLogP of 4.55, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-bromo-4-propoxyphenyl)-3,3-dimethylpentan-1-amine is sourced from PubChem (CID 104662970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).