(5-chloro-2-ethoxyphenyl)methyl-(2,4,4-trimethylpentan-2-yl)azanium

C17H29ClNO+ — CID 8618266

IUPAC(5-chloro-2-ethoxyphenyl)methyl-(2,4,4-trimethylpentan-2-yl)azanium
SMILESCCOc1ccc(Cl)cc1C[NH2+]C(C)(C)CC(C)(C)C
InChIInChI=1S/C17H28ClNO/c1-7-20-15-9-8-14(18)10-13(15)11-19-17(5,6)12-16(2,3)4/h8-10,19H,7,11-12H2,1-6H3/p+1
InChIKeyMZBKCOWBAUZYAP-UHFFFAOYSA-O
MW298.88 g/mol
LogP4.02
Rot. Bonds6

About (5-chloro-2-ethoxyphenyl)methyl-(2,4,4-trimethylpentan-2-yl)azanium

(5-chloro-2-ethoxyphenyl)methyl-(2,4,4-trimethylpentan-2-yl)azanium (PubChem CID 8618266) has the molecular formula C17H29ClNO+ and a molecular weight of 298.88 g/mol. Its IUPAC name is (5-chloro-2-ethoxyphenyl)methyl-(2,4,4-trimethylpentan-2-yl)azanium.

Molecular Properties

Compound Name(5-chloro-2-ethoxyphenyl)methyl-(2,4,4-trimethylpentan-2-yl)azanium
PubChem CID8618266
Molecular FormulaC17H29ClNO+
Molecular Weight298.88 g/mol
Exact Mass298.19
IUPAC Name(5-chloro-2-ethoxyphenyl)methyl-(2,4,4-trimethylpentan-2-yl)azanium
SMILESCCOc1ccc(Cl)cc1C[NH2+]C(C)(C)CC(C)(C)C
InChIInChI=1S/C17H28ClNO/c1-7-20-15-9-8-14(18)10-13(15)11-19-17(5,6)12-16(2,3)4/h8-10,19H,7,11-12H2,1-6H3/p+1
InChIKeyMZBKCOWBAUZYAP-UHFFFAOYSA-O
XLogP4.02
TPSA25.84 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.88
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

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CID 83933217
5-chloro-2-ethoxybenzenethiol
CID 91656523
1,3-benzodioxol-5-ylmethyl-[(5-chloro-2-ethoxyphenyl)methyl]azanium
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CID 114842110
4-chloro-2-[[5-chloro-2-(2,2-dimethylbutoxy)phenyl]methyl]-1-(2,2-dimethylbutoxy)benzene
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Frequently Asked Questions

What is the IUPAC name of (5-chloro-2-ethoxyphenyl)methyl-(2,4,4-trimethylpentan-2-yl)azanium?
The IUPAC name of (5-chloro-2-ethoxyphenyl)methyl-(2,4,4-trimethylpentan-2-yl)azanium (CID 8618266) is (5-chloro-2-ethoxyphenyl)methyl-(2,4,4-trimethylpentan-2-yl)azanium.
What is the SMILES notation for (5-chloro-2-ethoxyphenyl)methyl-(2,4,4-trimethylpentan-2-yl)azanium?
The canonical SMILES for (5-chloro-2-ethoxyphenyl)methyl-(2,4,4-trimethylpentan-2-yl)azanium is CCOc1ccc(Cl)cc1C[NH2+]C(C)(C)CC(C)(C)C.
What is the InChIKey of (5-chloro-2-ethoxyphenyl)methyl-(2,4,4-trimethylpentan-2-yl)azanium?
The InChIKey is MZBKCOWBAUZYAP-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H28ClNO/c1-7-20-15-9-8-14(18)10-13(15)11-19-17(5,6)12-16(2,3)4/h8-10,19H,7,11-12H2,1-6H3/p+1.
What are the key properties of (5-chloro-2-ethoxyphenyl)methyl-(2,4,4-trimethylpentan-2-yl)azanium?
(5-chloro-2-ethoxyphenyl)methyl-(2,4,4-trimethylpentan-2-yl)azanium has a molecular weight of 298.88 g/mol, XLogP of 4.02, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-2-ethoxyphenyl)methyl-(2,4,4-trimethylpentan-2-yl)azanium is sourced from PubChem (CID 8618266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).