(2R)-2-amino-4-(4-heptoxyphenyl)-2-methylbutan-1-ol

C18H31NO2 — CID 6857804

IUPAC(2R)-2-amino-4-(4-heptoxyphenyl)-2-methylbutan-1-ol
SMILESCCCCCCCOc1ccc(CC[C@@](C)(N)CO)cc1
InChIInChI=1S/C18H31NO2/c1-3-4-5-6-7-14-21-17-10-8-16(9-11-17)12-13-18(2,19)15-20/h8-11,20H,3-7,12-15,19H2,1-2H3/t18-/m1/s1
InChIKeyITJCKQTXCLGXHE-GOSISDBHSA-N
MW293.45 g/mol
LogP3.68
Rot. Bonds11

About (2R)-2-amino-4-(4-heptoxyphenyl)-2-methylbutan-1-ol

(2R)-2-amino-4-(4-heptoxyphenyl)-2-methylbutan-1-ol (PubChem CID 6857804) has the molecular formula C18H31NO2 and a molecular weight of 293.45 g/mol. Its IUPAC name is (2R)-2-amino-4-(4-heptoxyphenyl)-2-methylbutan-1-ol.

Molecular Properties

Compound Name(2R)-2-amino-4-(4-heptoxyphenyl)-2-methylbutan-1-ol
PubChem CID6857804
Molecular FormulaC18H31NO2
Molecular Weight293.45 g/mol
Exact Mass293.24
IUPAC Name(2R)-2-amino-4-(4-heptoxyphenyl)-2-methylbutan-1-ol
SMILESCCCCCCCOc1ccc(CC[C@@](C)(N)CO)cc1
InChIInChI=1S/C18H31NO2/c1-3-4-5-6-7-14-21-17-10-8-16(9-11-17)12-13-18(2,19)15-20/h8-11,20H,3-7,12-15,19H2,1-2H3/t18-/m1/s1
InChIKeyITJCKQTXCLGXHE-GOSISDBHSA-N
XLogP3.68
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.45
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-4-(4-heptoxyphenyl)-2-methylbutan-1-ol?
The IUPAC name of (2R)-2-amino-4-(4-heptoxyphenyl)-2-methylbutan-1-ol (CID 6857804) is (2R)-2-amino-4-(4-heptoxyphenyl)-2-methylbutan-1-ol.
What is the SMILES notation for (2R)-2-amino-4-(4-heptoxyphenyl)-2-methylbutan-1-ol?
The canonical SMILES for (2R)-2-amino-4-(4-heptoxyphenyl)-2-methylbutan-1-ol is CCCCCCCOc1ccc(CC[C@@](C)(N)CO)cc1.
What is the InChIKey of (2R)-2-amino-4-(4-heptoxyphenyl)-2-methylbutan-1-ol?
The InChIKey is ITJCKQTXCLGXHE-GOSISDBHSA-N. The full InChI is InChI=1S/C18H31NO2/c1-3-4-5-6-7-14-21-17-10-8-16(9-11-17)12-13-18(2,19)15-20/h8-11,20H,3-7,12-15,19H2,1-2H3/t18-/m1/s1.
What are the key properties of (2R)-2-amino-4-(4-heptoxyphenyl)-2-methylbutan-1-ol?
(2R)-2-amino-4-(4-heptoxyphenyl)-2-methylbutan-1-ol has a molecular weight of 293.45 g/mol, XLogP of 3.68, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-4-(4-heptoxyphenyl)-2-methylbutan-1-ol is sourced from PubChem (CID 6857804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).