N-[(3-bromo-2-hept-6-enoxyphenyl)methyl]propan-2-amine

C17H26BrNO — CID 107006128

IUPACN-[(3-bromo-2-hept-6-enoxyphenyl)methyl]propan-2-amine
SMILESC=CCCCCCOc1c(Br)cccc1CNC(C)C
InChIInChI=1S/C17H26BrNO/c1-4-5-6-7-8-12-20-17-15(13-19-14(2)3)10-9-11-16(17)18/h4,9-11,14,19H,1,5-8,12-13H2,2-3H3
InChIKeySNRKGSPXAMTAMR-UHFFFAOYSA-N
MW340.31 g/mol
LogP5.07
Rot. Bonds10

About N-[(3-bromo-2-hept-6-enoxyphenyl)methyl]propan-2-amine

N-[(3-bromo-2-hept-6-enoxyphenyl)methyl]propan-2-amine (PubChem CID 107006128) has the molecular formula C17H26BrNO and a molecular weight of 340.31 g/mol. Its IUPAC name is N-[(3-bromo-2-hept-6-enoxyphenyl)methyl]propan-2-amine.

Molecular Properties

Compound NameN-[(3-bromo-2-hept-6-enoxyphenyl)methyl]propan-2-amine
PubChem CID107006128
Molecular FormulaC17H26BrNO
Molecular Weight340.31 g/mol
Exact Mass339.12
IUPAC NameN-[(3-bromo-2-hept-6-enoxyphenyl)methyl]propan-2-amine
SMILESC=CCCCCCOc1c(Br)cccc1CNC(C)C
InChIInChI=1S/C17H26BrNO/c1-4-5-6-7-8-12-20-17-15(13-19-14(2)3)10-9-11-16(17)18/h4,9-11,14,19H,1,5-8,12-13H2,2-3H3
InChIKeySNRKGSPXAMTAMR-UHFFFAOYSA-N
XLogP5.07
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.31
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-bromo-2-hept-6-enoxyphenyl)methyl]ethanamine
CID 107006126
6-[2-bromo-6-[(propan-2-ylamino)methyl]phenoxy]hexan-1-ol
CID 107702494
N-[[3-bromo-2-(3-fluoropropoxy)phenyl]methyl]propan-2-amine
CID 81105855
2-[2-bromo-6-[(propan-2-ylamino)methyl]phenoxy]ethanol
CID 61390427
methyl 4-[2-bromo-6-[(propan-2-ylamino)methyl]phenoxy]butanoate
CID 61390517
N-[[3-bromo-2-[2-(3-methylbutoxy)ethoxy]phenyl]methyl]propan-2-amine
CID 61483984
N-[[3-bromo-2-(ethoxymethoxy)phenyl]methyl]propan-2-amine
CID 65369454
N-[[3-bromo-2-(3-imidazol-1-ylpropoxy)phenyl]methyl]propan-2-amine
CID 61494565
N-[[3-bromo-2-[(4-methylphenyl)methoxy]phenyl]methyl]propan-2-amine
CID 63500837
N-[(2-heptoxy-3-methylphenyl)methyl]propan-2-amine
CID 115954021
N-[(3-bromo-2-heptoxyphenyl)methyl]-2-methylpropan-1-amine
CID 63487238
N-[[3-bromo-2-[2-(oxolan-2-yl)ethoxy]phenyl]methyl]propan-2-amine
CID 65158931

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-2-hept-6-enoxyphenyl)methyl]propan-2-amine?
The IUPAC name of N-[(3-bromo-2-hept-6-enoxyphenyl)methyl]propan-2-amine (CID 107006128) is N-[(3-bromo-2-hept-6-enoxyphenyl)methyl]propan-2-amine.
What is the SMILES notation for N-[(3-bromo-2-hept-6-enoxyphenyl)methyl]propan-2-amine?
The canonical SMILES for N-[(3-bromo-2-hept-6-enoxyphenyl)methyl]propan-2-amine is C=CCCCCCOc1c(Br)cccc1CNC(C)C.
What is the InChIKey of N-[(3-bromo-2-hept-6-enoxyphenyl)methyl]propan-2-amine?
The InChIKey is SNRKGSPXAMTAMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26BrNO/c1-4-5-6-7-8-12-20-17-15(13-19-14(2)3)10-9-11-16(17)18/h4,9-11,14,19H,1,5-8,12-13H2,2-3H3.
What are the key properties of N-[(3-bromo-2-hept-6-enoxyphenyl)methyl]propan-2-amine?
N-[(3-bromo-2-hept-6-enoxyphenyl)methyl]propan-2-amine has a molecular weight of 340.31 g/mol, XLogP of 5.07, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-2-hept-6-enoxyphenyl)methyl]propan-2-amine is sourced from PubChem (CID 107006128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).