2,2,4,4-tetramethyl-N'-[3-methyl-3-(3-methylbutoxy)butyl]heptane-1,7-diamine

C21H46N2O — CID 89001624

IUPAC2,2,4,4-tetramethyl-N'-[3-methyl-3-(3-methylbutoxy)butyl]heptane-1,7-diamine
SMILESCC(C)CCOC(C)(C)CCNCCCC(C)(C)CC(C)(C)CN
InChIInChI=1S/C21H46N2O/c1-18(2)10-15-24-21(7,8)12-14-23-13-9-11-19(3,4)16-20(5,6)17-22/h18,23H,9-17,22H2,1-8H3
InChIKeyRBCKAFVCIIMMAO-UHFFFAOYSA-N
MW342.61 g/mol
LogP4.99
Rot. Bonds14

About 2,2,4,4-tetramethyl-N'-[3-methyl-3-(3-methylbutoxy)butyl]heptane-1,7-diamine

2,2,4,4-tetramethyl-N'-[3-methyl-3-(3-methylbutoxy)butyl]heptane-1,7-diamine (PubChem CID 89001624) has the molecular formula C21H46N2O and a molecular weight of 342.61 g/mol. Its IUPAC name is 2,2,4,4-tetramethyl-N'-[3-methyl-3-(3-methylbutoxy)butyl]heptane-1,7-diamine.

Molecular Properties

Compound Name2,2,4,4-tetramethyl-N'-[3-methyl-3-(3-methylbutoxy)butyl]heptane-1,7-diamine
PubChem CID89001624
Molecular FormulaC21H46N2O
Molecular Weight342.61 g/mol
Exact Mass342.36
IUPAC Name2,2,4,4-tetramethyl-N'-[3-methyl-3-(3-methylbutoxy)butyl]heptane-1,7-diamine
SMILESCC(C)CCOC(C)(C)CCNCCCC(C)(C)CC(C)(C)CN
InChIInChI=1S/C21H46N2O/c1-18(2)10-15-24-21(7,8)12-14-23-13-9-11-19(3,4)16-20(5,6)17-22/h18,23H,9-17,22H2,1-8H3
InChIKeyRBCKAFVCIIMMAO-UHFFFAOYSA-N
XLogP4.99
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.61
LogP ≤ 54.99
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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Related Compounds

3-methoxy-3-methyl-N-[[1-(2-methylpropyl)cyclopentyl]methyl]butan-1-amine
CID 103033445
N-(3-methoxy-3-methylbutyl)-2,2-dimethylheptan-1-amine
CID 103033452
N-[[3,5-bis(aminomethyl)-1,3,5-trimethylcyclohexyl]methyl]-3-methoxy-2-methylpropan-1-amine
CID 57578616
2-ethyl-N-[3-[3-(2-ethylhexylamino)propoxy]propyl]hexan-1-amine
CID 88796465
N-[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]-4,4,6,6-tetramethyl-2-(2,2,4,4-tetramethylpentyl)heptan-1-amine
CID 89001621
4,4,6,6-tetramethyl-N-[3-methyl-3-(3-methylbutoxy)butyl]heptan-1-amine
CID 89001623
(4S)-N-(2,2-dimethylpropyl)-4-(2-methoxyethyl)-6,6-dimethylheptan-1-amine
CID 118887683
(4R)-N-(2,2-dimethylpropyl)-4-(2-methoxyethyl)-6,6-dimethylheptan-1-amine
CID 118887684
N-(4-ethoxy-2,4-dimethylpentan-2-yl)-2,4,4,5-tetramethylheptan-2-amine
CID 139506507
2-(methoxymethyl)-4-methyl-2-(2-methylpropyl)-N-propan-2-ylpentan-1-amine
CID 139652121
N-ethyl-2-(methoxymethyl)-2-(2-methylpropyl)decan-1-amine
CID 139968817
N-ethyl-2-(methoxymethyl)-4-methyl-2-(2-methylpropyl)pentan-1-amine
CID 139968888

Frequently Asked Questions

What is the IUPAC name of 2,2,4,4-tetramethyl-N'-[3-methyl-3-(3-methylbutoxy)butyl]heptane-1,7-diamine?
The IUPAC name of 2,2,4,4-tetramethyl-N'-[3-methyl-3-(3-methylbutoxy)butyl]heptane-1,7-diamine (CID 89001624) is 2,2,4,4-tetramethyl-N'-[3-methyl-3-(3-methylbutoxy)butyl]heptane-1,7-diamine.
What is the SMILES notation for 2,2,4,4-tetramethyl-N'-[3-methyl-3-(3-methylbutoxy)butyl]heptane-1,7-diamine?
The canonical SMILES for 2,2,4,4-tetramethyl-N'-[3-methyl-3-(3-methylbutoxy)butyl]heptane-1,7-diamine is CC(C)CCOC(C)(C)CCNCCCC(C)(C)CC(C)(C)CN.
What is the InChIKey of 2,2,4,4-tetramethyl-N'-[3-methyl-3-(3-methylbutoxy)butyl]heptane-1,7-diamine?
The InChIKey is RBCKAFVCIIMMAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H46N2O/c1-18(2)10-15-24-21(7,8)12-14-23-13-9-11-19(3,4)16-20(5,6)17-22/h18,23H,9-17,22H2,1-8H3.
What are the key properties of 2,2,4,4-tetramethyl-N'-[3-methyl-3-(3-methylbutoxy)butyl]heptane-1,7-diamine?
2,2,4,4-tetramethyl-N'-[3-methyl-3-(3-methylbutoxy)butyl]heptane-1,7-diamine has a molecular weight of 342.61 g/mol, XLogP of 4.99, 14 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,4,4-tetramethyl-N'-[3-methyl-3-(3-methylbutoxy)butyl]heptane-1,7-diamine is sourced from PubChem (CID 89001624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).