N-butan-2-yl-N-ethyl-5-(4-methylphenoxy)pentan-1-amine iodide

C18H31INO- — CID 157424944

IUPACN-butan-2-yl-N-ethyl-5-(4-methylphenoxy)pentan-1-amine iodide
SMILESCCC(C)N(CC)CCCCCOc1ccc(C)cc1.[I-]
InChIInChI=1S/C18H31NO.HI/c1-5-17(4)19(6-2)14-8-7-9-15-20-18-12-10-16(3)11-13-18;/h10-13,17H,5-9,14-15H2,1-4H3;1H/p-1
InChIKeyHOJVCLMSYHNWDV-UHFFFAOYSA-M
MW404.36 g/mol
LogP1.67
Rot. Bonds10

About N-butan-2-yl-N-ethyl-5-(4-methylphenoxy)pentan-1-amine iodide

N-butan-2-yl-N-ethyl-5-(4-methylphenoxy)pentan-1-amine iodide (PubChem CID 157424944) has the molecular formula C18H31INO- and a molecular weight of 404.36 g/mol. Its IUPAC name is N-butan-2-yl-N-ethyl-5-(4-methylphenoxy)pentan-1-amine iodide.

Molecular Properties

Compound NameN-butan-2-yl-N-ethyl-5-(4-methylphenoxy)pentan-1-amine iodide
PubChem CID157424944
Molecular FormulaC18H31INO-
Molecular Weight404.36 g/mol
Exact Mass404.15
IUPAC NameN-butan-2-yl-N-ethyl-5-(4-methylphenoxy)pentan-1-amine iodide
SMILESCCC(C)N(CC)CCCCCOc1ccc(C)cc1.[I-]
InChIInChI=1S/C18H31NO.HI/c1-5-17(4)19(6-2)14-8-7-9-15-20-18-12-10-16(3)11-13-18;/h10-13,17H,5-9,14-15H2,1-4H3;1H/p-1
InChIKeyHOJVCLMSYHNWDV-UHFFFAOYSA-M
XLogP1.67
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.36
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-butan-2-yl-N-ethyl-4-(3-methylphenoxy)butan-1-amine
CID 20829003
N-ethyl-6-phenoxy-N-propan-2-ylhexan-1-amine
CID 141046918
3-[butan-2-yl-[2-(4-methylphenoxy)ethyl]amino]-2-methylpropanoic acid
CID 82329442
1-ethoxy-4-[4-(4-methylphenoxy)butoxy]benzene
CID 2283416
3-[2-(4-methylphenoxy)ethyl-propan-2-ylamino]propan-1-ol
CID 62022201
6-(4-methylphenoxy)hexan-3-amine
CID 106800758
1-(6-methoxyhexoxy)-4-methylbenzene
CID 71108625
N-ethyl-N-[(4-methylphenyl)methyl]butan-2-amine iodide
CID 158876232
11-(4-methylphenoxy)undecan-1-ol
CID 67541960
1-(9-bromononoxy)-4-methylbenzene
CID 105343245
1-(11-bromoundecoxy)-4-methylbenzene
CID 67541191
4-[2-(4-methylphenoxy)ethyl-propan-2-ylamino]butanoic acid
CID 60833789

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-N-ethyl-5-(4-methylphenoxy)pentan-1-amine iodide?
The IUPAC name of N-butan-2-yl-N-ethyl-5-(4-methylphenoxy)pentan-1-amine iodide (CID 157424944) is N-butan-2-yl-N-ethyl-5-(4-methylphenoxy)pentan-1-amine iodide.
What is the SMILES notation for N-butan-2-yl-N-ethyl-5-(4-methylphenoxy)pentan-1-amine iodide?
The canonical SMILES for N-butan-2-yl-N-ethyl-5-(4-methylphenoxy)pentan-1-amine iodide is CCC(C)N(CC)CCCCCOc1ccc(C)cc1.[I-].
What is the InChIKey of N-butan-2-yl-N-ethyl-5-(4-methylphenoxy)pentan-1-amine iodide?
The InChIKey is HOJVCLMSYHNWDV-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H31NO.HI/c1-5-17(4)19(6-2)14-8-7-9-15-20-18-12-10-16(3)11-13-18;/h10-13,17H,5-9,14-15H2,1-4H3;1H/p-1.
What are the key properties of N-butan-2-yl-N-ethyl-5-(4-methylphenoxy)pentan-1-amine iodide?
N-butan-2-yl-N-ethyl-5-(4-methylphenoxy)pentan-1-amine iodide has a molecular weight of 404.36 g/mol, XLogP of 1.67, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-N-ethyl-5-(4-methylphenoxy)pentan-1-amine iodide is sourced from PubChem (CID 157424944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).