N-ethyl-1-(4-heptoxyphenyl)propan-2-amine

C18H31NO — CID 115494863

IUPACN-ethyl-1-(4-heptoxyphenyl)propan-2-amine
SMILESCCCCCCCOc1ccc(CC(C)NCC)cc1
InChIInChI=1S/C18H31NO/c1-4-6-7-8-9-14-20-18-12-10-17(11-13-18)15-16(3)19-5-2/h10-13,16,19H,4-9,14-15H2,1-3H3
InChIKeyZJWRWJASNKYNIL-UHFFFAOYSA-N
MW277.45 g/mol
LogP4.58
Rot. Bonds11

About N-ethyl-1-(4-heptoxyphenyl)propan-2-amine

N-ethyl-1-(4-heptoxyphenyl)propan-2-amine (PubChem CID 115494863) has the molecular formula C18H31NO and a molecular weight of 277.45 g/mol. Its IUPAC name is N-ethyl-1-(4-heptoxyphenyl)propan-2-amine.

Molecular Properties

Compound NameN-ethyl-1-(4-heptoxyphenyl)propan-2-amine
PubChem CID115494863
Molecular FormulaC18H31NO
Molecular Weight277.45 g/mol
Exact Mass277.24
IUPAC NameN-ethyl-1-(4-heptoxyphenyl)propan-2-amine
SMILESCCCCCCCOc1ccc(CC(C)NCC)cc1
InChIInChI=1S/C18H31NO/c1-4-6-7-8-9-14-20-18-12-10-17(11-13-18)15-16(3)19-5-2/h10-13,16,19H,4-9,14-15H2,1-3H3
InChIKeyZJWRWJASNKYNIL-UHFFFAOYSA-N
XLogP4.58
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.45
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-1-[4-(3-methylbutoxy)phenyl]propan-2-amine
CID 115494877
N-ethyl-1-[4-(2-propoxyethoxy)phenyl]propan-2-amine
CID 106450535
1-decoxy-4-(2-methylpropyl)benzene
CID 58996843
N-ethyl-1-[4-(2-propylsulfonylethoxy)phenyl]propan-2-amine
CID 106722425
N-ethyl-1-(4-prop-2-enoxyphenyl)propan-2-amine
CID 115494903
N-ethyl-1-(4-hexoxyphenyl)ethanamine
CID 43279274
N-ethyl-1-(4-prop-2-ynoxyphenyl)propan-2-amine
CID 115495069
1-nonoxy-4-propylbenzene
CID 118632119
N-[(4-pentoxyphenyl)methyl]propan-2-amine
CID 29288376
1,4-di(tetradecoxy)benzene
CID 57023723
1,4-di(pentacontoxy)benzene
CID 88721659
1-[4-[(4-chlorophenyl)methoxy]phenyl]-N-ethylpropan-2-amine
CID 115495018

Frequently Asked Questions

What is the IUPAC name of N-ethyl-1-(4-heptoxyphenyl)propan-2-amine?
The IUPAC name of N-ethyl-1-(4-heptoxyphenyl)propan-2-amine (CID 115494863) is N-ethyl-1-(4-heptoxyphenyl)propan-2-amine.
What is the SMILES notation for N-ethyl-1-(4-heptoxyphenyl)propan-2-amine?
The canonical SMILES for N-ethyl-1-(4-heptoxyphenyl)propan-2-amine is CCCCCCCOc1ccc(CC(C)NCC)cc1.
What is the InChIKey of N-ethyl-1-(4-heptoxyphenyl)propan-2-amine?
The InChIKey is ZJWRWJASNKYNIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NO/c1-4-6-7-8-9-14-20-18-12-10-17(11-13-18)15-16(3)19-5-2/h10-13,16,19H,4-9,14-15H2,1-3H3.
What are the key properties of N-ethyl-1-(4-heptoxyphenyl)propan-2-amine?
N-ethyl-1-(4-heptoxyphenyl)propan-2-amine has a molecular weight of 277.45 g/mol, XLogP of 4.58, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-1-(4-heptoxyphenyl)propan-2-amine is sourced from PubChem (CID 115494863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).