2,2,4,4,5-pentamethyl-N-[[4-(2-methylpropoxy)phenyl]methyl]hexan-1-amine

C22H39NO — CID 164535561

IUPAC2,2,4,4,5-pentamethyl-N-[[4-(2-methylpropoxy)phenyl]methyl]hexan-1-amine
SMILESCC(C)COc1ccc(CNCC(C)(C)CC(C)(C)C(C)C)cc1
InChIInChI=1S/C22H39NO/c1-17(2)14-24-20-11-9-19(10-12-20)13-23-16-21(5,6)15-22(7,8)18(3)4/h9-12,17-18,23H,13-16H2,1-8H3
InChIKeyGIFJEHBIFYLEHE-UHFFFAOYSA-N
MW333.56 g/mol
LogP5.91
Rot. Bonds10

About 2,2,4,4,5-pentamethyl-N-[[4-(2-methylpropoxy)phenyl]methyl]hexan-1-amine

2,2,4,4,5-pentamethyl-N-[[4-(2-methylpropoxy)phenyl]methyl]hexan-1-amine (PubChem CID 164535561) has the molecular formula C22H39NO and a molecular weight of 333.56 g/mol. Its IUPAC name is 2,2,4,4,5-pentamethyl-N-[[4-(2-methylpropoxy)phenyl]methyl]hexan-1-amine.

Molecular Properties

Compound Name2,2,4,4,5-pentamethyl-N-[[4-(2-methylpropoxy)phenyl]methyl]hexan-1-amine
PubChem CID164535561
Molecular FormulaC22H39NO
Molecular Weight333.56 g/mol
Exact Mass333.30
IUPAC Name2,2,4,4,5-pentamethyl-N-[[4-(2-methylpropoxy)phenyl]methyl]hexan-1-amine
SMILESCC(C)COc1ccc(CNCC(C)(C)CC(C)(C)C(C)C)cc1
InChIInChI=1S/C22H39NO/c1-17(2)14-24-20-11-9-19(10-12-20)13-23-16-21(5,6)15-22(7,8)18(3)4/h9-12,17-18,23H,13-16H2,1-8H3
InChIKeyGIFJEHBIFYLEHE-UHFFFAOYSA-N
XLogP5.91
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.56
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2,2,4,4,5-pentamethyl-N-[[4-(2-methylpropoxy)phenyl]methyl]hexan-1-amine with MolForge

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Related Compounds

1-(3-(4-(1-Piperidinylmethyl)phenoxy)propyl)piperidine
CID 2766326
(4-Ethoxyphenyl)methanamine
CID 808423
1-(4-Methoxybenzyl)azepane
CID 763595
[2-(4-Isopropyl-2,2-dimethyl-tetrahydro-pyran-4-yl)-ethyl]-(4-methoxy-benzyl)-amine
CID 3333309
1-(4-Butoxyphenyl)ethanamine
CID 56263
1-(4-methoxyphenyl)-N-methylmethanamine
CID 485407
1-(6-{[4-(1,1-Dimethylethyl)phenyl]oxy}hexyl)piperazine
CID 410637
Dimethyl-[4-(3-piperidin-1-yl-propoxy)-benzyl]-amine
CID 9835304
N-methyl-N-[[4-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]methyl]butan-1-amine
CID 9836681
N-[[4-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]methyl]cyclopropanamine
CID 9879041
N-[[4-(3-piperidin-1-ylpropoxy)phenyl]methyl]cyclohexanamine
CID 9880608
N-ethyl-N-[[4-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]methyl]ethanamine
CID 9944320

Frequently Asked Questions

What is the IUPAC name of 2,2,4,4,5-pentamethyl-N-[[4-(2-methylpropoxy)phenyl]methyl]hexan-1-amine?
The IUPAC name of 2,2,4,4,5-pentamethyl-N-[[4-(2-methylpropoxy)phenyl]methyl]hexan-1-amine (CID 164535561) is 2,2,4,4,5-pentamethyl-N-[[4-(2-methylpropoxy)phenyl]methyl]hexan-1-amine.
What is the SMILES notation for 2,2,4,4,5-pentamethyl-N-[[4-(2-methylpropoxy)phenyl]methyl]hexan-1-amine?
The canonical SMILES for 2,2,4,4,5-pentamethyl-N-[[4-(2-methylpropoxy)phenyl]methyl]hexan-1-amine is CC(C)COc1ccc(CNCC(C)(C)CC(C)(C)C(C)C)cc1.
What is the InChIKey of 2,2,4,4,5-pentamethyl-N-[[4-(2-methylpropoxy)phenyl]methyl]hexan-1-amine?
The InChIKey is GIFJEHBIFYLEHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39NO/c1-17(2)14-24-20-11-9-19(10-12-20)13-23-16-21(5,6)15-22(7,8)18(3)4/h9-12,17-18,23H,13-16H2,1-8H3.
What are the key properties of 2,2,4,4,5-pentamethyl-N-[[4-(2-methylpropoxy)phenyl]methyl]hexan-1-amine?
2,2,4,4,5-pentamethyl-N-[[4-(2-methylpropoxy)phenyl]methyl]hexan-1-amine has a molecular weight of 333.56 g/mol, XLogP of 5.91, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,4,4,5-pentamethyl-N-[[4-(2-methylpropoxy)phenyl]methyl]hexan-1-amine is sourced from PubChem (CID 164535561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).