ethane;N-[(4-ethoxyphenyl)methyl]-2,2,4,4,5-pentamethylhexan-1-amine

C22H41NO — CID 164535785

IUPACethane;N-[(4-ethoxyphenyl)methyl]-2,2,4,4,5-pentamethylhexan-1-amine
SMILESCC.CCOc1ccc(CNCC(C)(C)CC(C)(C)C(C)C)cc1
InChIInChI=1S/C20H35NO.C2H6/c1-8-22-18-11-9-17(10-12-18)13-21-15-19(4,5)14-20(6,7)16(2)3;1-2/h9-12,16,21H,8,13-15H2,1-7H3;1-2H3
InChIKeyKFYZAQVSYNOUJN-UHFFFAOYSA-N
MW335.58 g/mol
LogP6.30
Rot. Bonds9

About ethane;N-[(4-ethoxyphenyl)methyl]-2,2,4,4,5-pentamethylhexan-1-amine

ethane;N-[(4-ethoxyphenyl)methyl]-2,2,4,4,5-pentamethylhexan-1-amine (PubChem CID 164535785) has the molecular formula C22H41NO and a molecular weight of 335.58 g/mol. Its IUPAC name is ethane;N-[(4-ethoxyphenyl)methyl]-2,2,4,4,5-pentamethylhexan-1-amine.

Molecular Properties

Compound Nameethane;N-[(4-ethoxyphenyl)methyl]-2,2,4,4,5-pentamethylhexan-1-amine
PubChem CID164535785
Molecular FormulaC22H41NO
Molecular Weight335.58 g/mol
Exact Mass335.32
IUPAC Nameethane;N-[(4-ethoxyphenyl)methyl]-2,2,4,4,5-pentamethylhexan-1-amine
SMILESCC.CCOc1ccc(CNCC(C)(C)CC(C)(C)C(C)C)cc1
InChIInChI=1S/C20H35NO.C2H6/c1-8-22-18-11-9-17(10-12-18)13-21-15-19(4,5)14-20(6,7)16(2)3;1-2/h9-12,16,21H,8,13-15H2,1-7H3;1-2H3
InChIKeyKFYZAQVSYNOUJN-UHFFFAOYSA-N
XLogP6.30
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.58
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2,2,4,4,5-pentamethyl-N-[[4-(2-methylpropoxy)phenyl]methyl]hexan-1-amine
CID 164535561
5-[(4-ethoxyphenyl)methylamino]-4,4-dimethylpentan-1-ol
CID 103897750
1-(4-ethoxyphenyl)-N-[(4-ethoxyphenyl)methyl]methanamine;hydrochloride
CID 170995213
N-[(4-ethoxyphenyl)methyl]-2-methylpropan-1-amine
CID 961342
N-(bromomethyl)-1-(4-ethoxyphenyl)methanamine
CID 115261867
3-[(4-ethoxyphenyl)methylamino]-2,2-dimethylpropanoic acid
CID 115136553
N-[(4-ethoxyphenyl)methyl]-2-methylpropan-1-amine;hydrochloride
CID 17291298
2,2-dimethyl-N-[(4-propoxyphenyl)methyl]butan-1-amine
CID 113242961
1-[(4-ethoxyphenyl)methylamino]-2-phenylpropan-2-ol
CID 111121689
N-[(4-ethoxyphenyl)methyl]-N'-propan-2-ylethane-1,2-diamine
CID 113405276
2-[4-[(2,2,3-trimethylbutylamino)methyl]phenoxy]acetamide
CID 102609863
N-[(4-ethoxyphenyl)methyl]-4-methylpentan-1-amine
CID 60744254

Frequently Asked Questions

What is the IUPAC name of ethane;N-[(4-ethoxyphenyl)methyl]-2,2,4,4,5-pentamethylhexan-1-amine?
The IUPAC name of ethane;N-[(4-ethoxyphenyl)methyl]-2,2,4,4,5-pentamethylhexan-1-amine (CID 164535785) is ethane;N-[(4-ethoxyphenyl)methyl]-2,2,4,4,5-pentamethylhexan-1-amine.
What is the SMILES notation for ethane;N-[(4-ethoxyphenyl)methyl]-2,2,4,4,5-pentamethylhexan-1-amine?
The canonical SMILES for ethane;N-[(4-ethoxyphenyl)methyl]-2,2,4,4,5-pentamethylhexan-1-amine is CC.CCOc1ccc(CNCC(C)(C)CC(C)(C)C(C)C)cc1.
What is the InChIKey of ethane;N-[(4-ethoxyphenyl)methyl]-2,2,4,4,5-pentamethylhexan-1-amine?
The InChIKey is KFYZAQVSYNOUJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35NO.C2H6/c1-8-22-18-11-9-17(10-12-18)13-21-15-19(4,5)14-20(6,7)16(2)3;1-2/h9-12,16,21H,8,13-15H2,1-7H3;1-2H3.
What are the key properties of ethane;N-[(4-ethoxyphenyl)methyl]-2,2,4,4,5-pentamethylhexan-1-amine?
ethane;N-[(4-ethoxyphenyl)methyl]-2,2,4,4,5-pentamethylhexan-1-amine has a molecular weight of 335.58 g/mol, XLogP of 6.30, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-[(4-ethoxyphenyl)methyl]-2,2,4,4,5-pentamethylhexan-1-amine is sourced from PubChem (CID 164535785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).