N'-[4-(3-methylbutoxy)butoxymethyl]octane-1,8-diamine

C18H40N2O2 — CID 156819608

IUPACN'-[4-(3-methylbutoxy)butoxymethyl]octane-1,8-diamine
SMILESCC(C)CCOCCCCOCNCCCCCCCCN
InChIInChI=1S/C18H40N2O2/c1-18(2)11-16-21-14-9-10-15-22-17-20-13-8-6-4-3-5-7-12-19/h18,20H,3-17,19H2,1-2H3
InChIKeyUFDDQAAIJWRCTP-UHFFFAOYSA-N
MW316.53 g/mol
LogP3.69
Rot. Bonds18

About N'-[4-(3-methylbutoxy)butoxymethyl]octane-1,8-diamine

N'-[4-(3-methylbutoxy)butoxymethyl]octane-1,8-diamine (PubChem CID 156819608) has the molecular formula C18H40N2O2 and a molecular weight of 316.53 g/mol. Its IUPAC name is N'-[4-(3-methylbutoxy)butoxymethyl]octane-1,8-diamine.

Molecular Properties

Compound NameN'-[4-(3-methylbutoxy)butoxymethyl]octane-1,8-diamine
PubChem CID156819608
Molecular FormulaC18H40N2O2
Molecular Weight316.53 g/mol
Exact Mass316.31
IUPAC NameN'-[4-(3-methylbutoxy)butoxymethyl]octane-1,8-diamine
SMILESCC(C)CCOCCCCOCNCCCCCCCCN
InChIInChI=1S/C18H40N2O2/c1-18(2)11-16-21-14-9-10-15-22-17-20-13-8-6-4-3-5-7-12-19/h18,20H,3-17,19H2,1-2H3
InChIKeyUFDDQAAIJWRCTP-UHFFFAOYSA-N
XLogP3.69
TPSA56.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.53
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-(3-aminopropoxy)-N-[3-(3-methylbutoxy)propyl]butan-1-amine
CID 57194554
4-[4-(ethylamino)butoxy]butan-1-amine
CID 163399899
4-(4-methylpentoxy)-N-(2-methylpropyl)butan-1-amine
CID 62456980
5-chloro-N-[2-(3-methylbutoxy)ethyl]pentan-1-amine
CID 107319913
5-methyl-N-[3-(4-methylpentoxy)propyl]hexan-1-amine
CID 163400443
11-(11-aminoundecoxy)undecan-1-amine
CID 19099845
N-[2-(3-methylbutoxy)ethyl]pentan-1-amine
CID 61483947
N,N'-bis(4-aminobutyl)-2-(6-ethoxyhexyl)propane-1,3-diamine
CID 21130743
3-[2-(4-methylpentoxy)ethoxy]propan-1-amine
CID 155228800
N-(2-methoxyethyl)-4-(4-methylpentoxy)butan-1-amine
CID 62597263
24-methyl-1-(24-methylpentacosoxy)pentacosane
CID 57087700
1-[2-(3-methylbutoxy)ethoxy]tetradecane
CID 59344673

Frequently Asked Questions

What is the IUPAC name of N'-[4-(3-methylbutoxy)butoxymethyl]octane-1,8-diamine?
The IUPAC name of N'-[4-(3-methylbutoxy)butoxymethyl]octane-1,8-diamine (CID 156819608) is N'-[4-(3-methylbutoxy)butoxymethyl]octane-1,8-diamine.
What is the SMILES notation for N'-[4-(3-methylbutoxy)butoxymethyl]octane-1,8-diamine?
The canonical SMILES for N'-[4-(3-methylbutoxy)butoxymethyl]octane-1,8-diamine is CC(C)CCOCCCCOCNCCCCCCCCN.
What is the InChIKey of N'-[4-(3-methylbutoxy)butoxymethyl]octane-1,8-diamine?
The InChIKey is UFDDQAAIJWRCTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H40N2O2/c1-18(2)11-16-21-14-9-10-15-22-17-20-13-8-6-4-3-5-7-12-19/h18,20H,3-17,19H2,1-2H3.
What are the key properties of N'-[4-(3-methylbutoxy)butoxymethyl]octane-1,8-diamine?
N'-[4-(3-methylbutoxy)butoxymethyl]octane-1,8-diamine has a molecular weight of 316.53 g/mol, XLogP of 3.69, 18 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-(3-methylbutoxy)butoxymethyl]octane-1,8-diamine is sourced from PubChem (CID 156819608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).