N-[(4-butan-2-yloxy-3-ethoxyphenyl)methyl]butan-1-amine

C17H29NO2 — CID 132649786

IUPACN-[(4-butan-2-yloxy-3-ethoxyphenyl)methyl]butan-1-amine
SMILESCCCCNCc1ccc(OC(C)CC)c(OCC)c1
InChIInChI=1S/C17H29NO2/c1-5-8-11-18-13-15-9-10-16(20-14(4)6-2)17(12-15)19-7-3/h9-10,12,14,18H,5-8,11,13H2,1-4H3
InChIKeyPTZCKKRCOLEDNQ-UHFFFAOYSA-N
MW279.42 g/mol
LogP4.15
Rot. Bonds10

About N-[(4-butan-2-yloxy-3-ethoxyphenyl)methyl]butan-1-amine

N-[(4-butan-2-yloxy-3-ethoxyphenyl)methyl]butan-1-amine (PubChem CID 132649786) has the molecular formula C17H29NO2 and a molecular weight of 279.42 g/mol. Its IUPAC name is N-[(4-butan-2-yloxy-3-ethoxyphenyl)methyl]butan-1-amine.

Molecular Properties

Compound NameN-[(4-butan-2-yloxy-3-ethoxyphenyl)methyl]butan-1-amine
PubChem CID132649786
Molecular FormulaC17H29NO2
Molecular Weight279.42 g/mol
Exact Mass279.22
IUPAC NameN-[(4-butan-2-yloxy-3-ethoxyphenyl)methyl]butan-1-amine
SMILESCCCCNCc1ccc(OC(C)CC)c(OCC)c1
InChIInChI=1S/C17H29NO2/c1-5-8-11-18-13-15-9-10-16(20-14(4)6-2)17(12-15)19-7-3/h9-10,12,14,18H,5-8,11,13H2,1-4H3
InChIKeyPTZCKKRCOLEDNQ-UHFFFAOYSA-N
XLogP4.15
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.42
LogP ≤ 54.15
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

1-[4-[(2R)-butan-2-yl]oxy-3-ethoxyphenyl]-N-methylmethanamine
CID 93007101
N-[(3-ethoxy-4-methoxyphenyl)methyl]pentan-1-amine
CID 4717536
N-[(4-butoxy-3-ethoxyphenyl)methyl]-3-propan-2-yloxypropan-1-amine
CID 19590756
N-[(3-ethoxy-4-prop-2-enoxyphenyl)methyl]butan-1-amine;hydrochloride
CID 2959787
N-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]butan-1-amine
CID 17054951
N-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]butan-1-amine
CID 4722560
N-[(3-ethoxy-4-methoxyphenyl)methyl]propan-1-amine
CID 4717518
2-[2-ethoxy-4-(propylaminomethyl)phenoxy]-N-methylpropanamide
CID 43278181
2-[(3-ethoxy-4-pentoxyphenyl)methylamino]ethanol
CID 92921241
N-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methyl]-3-methoxypropan-1-amine
CID 100555664
N-[(3-ethoxy-4-propoxyphenyl)methyl]propan-1-amine
CID 2104080
N-[(3-ethoxy-4-methoxyphenyl)methyl]-3-methylbutan-1-amine
CID 17206743

Frequently Asked Questions

What is the IUPAC name of N-[(4-butan-2-yloxy-3-ethoxyphenyl)methyl]butan-1-amine?
The IUPAC name of N-[(4-butan-2-yloxy-3-ethoxyphenyl)methyl]butan-1-amine (CID 132649786) is N-[(4-butan-2-yloxy-3-ethoxyphenyl)methyl]butan-1-amine.
What is the SMILES notation for N-[(4-butan-2-yloxy-3-ethoxyphenyl)methyl]butan-1-amine?
The canonical SMILES for N-[(4-butan-2-yloxy-3-ethoxyphenyl)methyl]butan-1-amine is CCCCNCc1ccc(OC(C)CC)c(OCC)c1.
What is the InChIKey of N-[(4-butan-2-yloxy-3-ethoxyphenyl)methyl]butan-1-amine?
The InChIKey is PTZCKKRCOLEDNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO2/c1-5-8-11-18-13-15-9-10-16(20-14(4)6-2)17(12-15)19-7-3/h9-10,12,14,18H,5-8,11,13H2,1-4H3.
What are the key properties of N-[(4-butan-2-yloxy-3-ethoxyphenyl)methyl]butan-1-amine?
N-[(4-butan-2-yloxy-3-ethoxyphenyl)methyl]butan-1-amine has a molecular weight of 279.42 g/mol, XLogP of 4.15, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-butan-2-yloxy-3-ethoxyphenyl)methyl]butan-1-amine is sourced from PubChem (CID 132649786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).