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

C18H29NO — CID 107006178

IUPACN-[(3-hept-6-enoxyphenyl)methyl]-2-methylpropan-2-amine
SMILESC=CCCCCCOc1cccc(CNC(C)(C)C)c1
InChIInChI=1S/C18H29NO/c1-5-6-7-8-9-13-20-17-12-10-11-16(14-17)15-19-18(2,3)4/h5,10-12,14,19H,1,6-9,13,15H2,2-4H3
InChIKeyUNLVTYOMRUTHRZ-UHFFFAOYSA-N
MW275.44 g/mol
LogP4.70
Rot. Bonds9

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

N-[(3-hept-6-enoxyphenyl)methyl]-2-methylpropan-2-amine (PubChem CID 107006178) has the molecular formula C18H29NO and a molecular weight of 275.44 g/mol. Its IUPAC name is N-[(3-hept-6-enoxyphenyl)methyl]-2-methylpropan-2-amine.

Molecular Properties

Compound NameN-[(3-hept-6-enoxyphenyl)methyl]-2-methylpropan-2-amine
PubChem CID107006178
Molecular FormulaC18H29NO
Molecular Weight275.44 g/mol
Exact Mass275.22
IUPAC NameN-[(3-hept-6-enoxyphenyl)methyl]-2-methylpropan-2-amine
SMILESC=CCCCCCOc1cccc(CNC(C)(C)C)c1
InChIInChI=1S/C18H29NO/c1-5-6-7-8-9-13-20-17-12-10-11-16(14-17)15-19-18(2,3)4/h5,10-12,14,19H,1,6-9,13,15H2,2-4H3
InChIKeyUNLVTYOMRUTHRZ-UHFFFAOYSA-N
XLogP4.70
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.44
LogP ≤ 54.70
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-(2-methoxyethoxy)phenyl]methyl]-2-methylpropan-2-amine
CID 54847698
2-methyl-N-[[3-(3-methylbut-3-enoxy)phenyl]methyl]propan-2-amine
CID 114471605
N-methyl-1-[3-(2-pent-4-enoxyethoxy)phenyl]methanamine
CID 79112841
2-methyl-N-[[3-(3,3,3-trifluoropropoxy)phenyl]methyl]propan-2-amine
CID 64553938
N-[(3-but-3-en-2-yloxyphenyl)methyl]-2-methylpropan-2-amine
CID 55145874
1-(3-hept-6-enoxyphenyl)butan-2-amine
CID 107009907
4-[3-[(tert-butylamino)methyl]phenoxy]butan-2-ol
CID 113398854
2-[2-[3-[(tert-butylamino)methyl]phenoxy]ethoxy]ethanol
CID 63058258
1-(bromomethyl)-3-pent-4-enoxybenzene
CID 86076126
2-methyl-N-[(3-phenylmethoxyphenyl)methyl]propan-2-amine
CID 4721452
N-[[3-[(E)-but-2-enoxy]phenyl]methyl]-2-methylpropan-2-amine
CID 55148751
2-methyl-N-[[3-[2-(2-methylpropoxy)ethoxy]phenyl]methyl]propan-2-amine
CID 62444557

Frequently Asked Questions

What is the IUPAC name of N-[(3-hept-6-enoxyphenyl)methyl]-2-methylpropan-2-amine?
The IUPAC name of N-[(3-hept-6-enoxyphenyl)methyl]-2-methylpropan-2-amine (CID 107006178) is N-[(3-hept-6-enoxyphenyl)methyl]-2-methylpropan-2-amine.
What is the SMILES notation for N-[(3-hept-6-enoxyphenyl)methyl]-2-methylpropan-2-amine?
The canonical SMILES for N-[(3-hept-6-enoxyphenyl)methyl]-2-methylpropan-2-amine is C=CCCCCCOc1cccc(CNC(C)(C)C)c1.
What is the InChIKey of N-[(3-hept-6-enoxyphenyl)methyl]-2-methylpropan-2-amine?
The InChIKey is UNLVTYOMRUTHRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO/c1-5-6-7-8-9-13-20-17-12-10-11-16(14-17)15-19-18(2,3)4/h5,10-12,14,19H,1,6-9,13,15H2,2-4H3.
What are the key properties of N-[(3-hept-6-enoxyphenyl)methyl]-2-methylpropan-2-amine?
N-[(3-hept-6-enoxyphenyl)methyl]-2-methylpropan-2-amine has a molecular weight of 275.44 g/mol, XLogP of 4.70, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-hept-6-enoxyphenyl)methyl]-2-methylpropan-2-amine is sourced from PubChem (CID 107006178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).