N-[(4-butoxy-3-methoxyphenyl)methyl]hexan-1-amine

C18H31NO2 — CID 54805178

IUPACN-[(4-butoxy-3-methoxyphenyl)methyl]hexan-1-amine
SMILESCCCCCCNCc1ccc(OCCCC)c(OC)c1
InChIInChI=1S/C18H31NO2/c1-4-6-8-9-12-19-15-16-10-11-17(18(14-16)20-3)21-13-7-5-2/h10-11,14,19H,4-9,12-13,15H2,1-3H3
InChIKeySGONAOMUPZJNMQ-UHFFFAOYSA-N
MW293.45 g/mol
LogP4.54
Rot. Bonds12

About N-[(4-butoxy-3-methoxyphenyl)methyl]hexan-1-amine

N-[(4-butoxy-3-methoxyphenyl)methyl]hexan-1-amine (PubChem CID 54805178) has the molecular formula C18H31NO2 and a molecular weight of 293.45 g/mol. Its IUPAC name is N-[(4-butoxy-3-methoxyphenyl)methyl]hexan-1-amine.

Molecular Properties

Compound NameN-[(4-butoxy-3-methoxyphenyl)methyl]hexan-1-amine
PubChem CID54805178
Molecular FormulaC18H31NO2
Molecular Weight293.45 g/mol
Exact Mass293.24
IUPAC NameN-[(4-butoxy-3-methoxyphenyl)methyl]hexan-1-amine
SMILESCCCCCCNCc1ccc(OCCCC)c(OC)c1
InChIInChI=1S/C18H31NO2/c1-4-6-8-9-12-19-15-16-10-11-17(18(14-16)20-3)21-13-7-5-2/h10-11,14,19H,4-9,12-13,15H2,1-3H3
InChIKeySGONAOMUPZJNMQ-UHFFFAOYSA-N
XLogP4.54
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.45
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-methoxy-4-nonoxyphenyl)methyl]propan-1-amine
CID 83951182
N-[(4-heptoxy-3-methoxyphenyl)methyl]propan-1-amine
CID 43278628
N-[(3-methoxy-4-octoxyphenyl)methyl]propan-1-amine
CID 54804945
N-[(3,4-dimethoxyphenyl)methyl]heptan-1-amine;hydrochloride
CID 17291147
3-methoxy-N-[(3-methoxy-4-pentoxyphenyl)methyl]propan-1-amine
CID 54849470
N-[[3-methoxy-4-(2-phenylethoxy)phenyl]methyl]heptan-1-amine;hydrochloride
CID 17333184
N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]hexan-1-amine
CID 4716850
N-[[3-methoxy-4-(2-methylpropoxy)phenyl]methyl]octan-1-amine
CID 54807740
N-[(4-butoxy-3-methoxyphenyl)methyl]-3-phenylpropan-1-amine
CID 54804537
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',N'-diethyl-N-[(4-hexoxy-3-methoxyphenyl)methyl]ethane-1,2-diamine
CID 54849213

Frequently Asked Questions

What is the IUPAC name of N-[(4-butoxy-3-methoxyphenyl)methyl]hexan-1-amine?
The IUPAC name of N-[(4-butoxy-3-methoxyphenyl)methyl]hexan-1-amine (CID 54805178) is N-[(4-butoxy-3-methoxyphenyl)methyl]hexan-1-amine.
What is the SMILES notation for N-[(4-butoxy-3-methoxyphenyl)methyl]hexan-1-amine?
The canonical SMILES for N-[(4-butoxy-3-methoxyphenyl)methyl]hexan-1-amine is CCCCCCNCc1ccc(OCCCC)c(OC)c1.
What is the InChIKey of N-[(4-butoxy-3-methoxyphenyl)methyl]hexan-1-amine?
The InChIKey is SGONAOMUPZJNMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NO2/c1-4-6-8-9-12-19-15-16-10-11-17(18(14-16)20-3)21-13-7-5-2/h10-11,14,19H,4-9,12-13,15H2,1-3H3.
What are the key properties of N-[(4-butoxy-3-methoxyphenyl)methyl]hexan-1-amine?
N-[(4-butoxy-3-methoxyphenyl)methyl]hexan-1-amine has a molecular weight of 293.45 g/mol, XLogP of 4.54, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-butoxy-3-methoxyphenyl)methyl]hexan-1-amine is sourced from PubChem (CID 54805178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).