N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]hexan-1-amine

C17H27NO2 — CID 4716850

IUPACN-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]hexan-1-amine
SMILESC=CCOc1ccc(CNCCCCCC)cc1OC
InChIInChI=1S/C17H27NO2/c1-4-6-7-8-11-18-14-15-9-10-16(20-12-5-2)17(13-15)19-3/h5,9-10,13,18H,2,4,6-8,11-12,14H2,1,3H3
InChIKeyDLBNXPMVPSTCLR-UHFFFAOYSA-N
MW277.41 g/mol
LogP3.93
Rot. Bonds11

About N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]hexan-1-amine

N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]hexan-1-amine (PubChem CID 4716850) has the molecular formula C17H27NO2 and a molecular weight of 277.41 g/mol. Its IUPAC name is N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]hexan-1-amine.

Molecular Properties

Compound NameN-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]hexan-1-amine
PubChem CID4716850
Molecular FormulaC17H27NO2
Molecular Weight277.41 g/mol
Exact Mass277.20
IUPAC NameN-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]hexan-1-amine
SMILESC=CCOc1ccc(CNCCCCCC)cc1OC
InChIInChI=1S/C17H27NO2/c1-4-6-7-8-11-18-14-15-9-10-16(20-12-5-2)17(13-15)19-3/h5,9-10,13,18H,2,4,6-8,11-12,14H2,1,3H3
InChIKeyDLBNXPMVPSTCLR-UHFFFAOYSA-N
XLogP3.93
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[(4-butoxy-3-methoxyphenyl)methyl]hexan-1-amine
CID 54805178
3-methoxy-N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]propan-1-amine
CID 17206660
N-[(3,4-dimethoxyphenyl)methyl]heptan-1-amine;hydrochloride
CID 17291147
N-[(4-methoxy-3-prop-2-enoxyphenyl)methyl]propan-1-amine
CID 60883199
N-[(3-ethoxy-4-prop-2-enoxyphenyl)methyl]butan-1-amine;hydrochloride
CID 2959787
N-[[3-methoxy-4-(2-methylpropoxy)phenyl]methyl]octan-1-amine
CID 54807740
N-[(4-heptoxy-3-methoxyphenyl)methyl]propan-1-amine
CID 43278628
N-[(3-methoxy-4-nonoxyphenyl)methyl]propan-1-amine
CID 83951182
N-[(3-methoxy-4-octoxyphenyl)methyl]propan-1-amine
CID 54804945
N-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]hexan-1-amine
CID 4719473
N-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]hexan-1-amine;hydrochloride
CID 17293936
N-[(3-ethoxy-4-methoxyphenyl)methyl]pentan-1-amine
CID 4717536

Frequently Asked Questions

What is the IUPAC name of N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]hexan-1-amine?
The IUPAC name of N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]hexan-1-amine (CID 4716850) is N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]hexan-1-amine.
What is the SMILES notation for N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]hexan-1-amine?
The canonical SMILES for N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]hexan-1-amine is C=CCOc1ccc(CNCCCCCC)cc1OC.
What is the InChIKey of N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]hexan-1-amine?
The InChIKey is DLBNXPMVPSTCLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO2/c1-4-6-7-8-11-18-14-15-9-10-16(20-12-5-2)17(13-15)19-3/h5,9-10,13,18H,2,4,6-8,11-12,14H2,1,3H3.
What are the key properties of N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]hexan-1-amine?
N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]hexan-1-amine has a molecular weight of 277.41 g/mol, XLogP of 3.93, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]hexan-1-amine is sourced from PubChem (CID 4716850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).