1-[5-methyl-2-[3-(oxolan-2-yl)propoxy]phenyl]butan-2-amine

C18H29NO2 — CID 65164133

IUPAC1-[5-methyl-2-[3-(oxolan-2-yl)propoxy]phenyl]butan-2-amine
SMILESCCC(N)Cc1cc(C)ccc1OCCCC1CCCO1
InChIInChI=1S/C18H29NO2/c1-3-16(19)13-15-12-14(2)8-9-18(15)21-11-5-7-17-6-4-10-20-17/h8-9,12,16-17H,3-7,10-11,13,19H2,1-2H3
InChIKeyHKYUZGJSINBYBN-UHFFFAOYSA-N
MW291.44 g/mol
LogP3.61
Rot. Bonds8

About 1-[5-methyl-2-[3-(oxolan-2-yl)propoxy]phenyl]butan-2-amine

1-[5-methyl-2-[3-(oxolan-2-yl)propoxy]phenyl]butan-2-amine (PubChem CID 65164133) has the molecular formula C18H29NO2 and a molecular weight of 291.44 g/mol. Its IUPAC name is 1-[5-methyl-2-[3-(oxolan-2-yl)propoxy]phenyl]butan-2-amine.

Molecular Properties

Compound Name1-[5-methyl-2-[3-(oxolan-2-yl)propoxy]phenyl]butan-2-amine
PubChem CID65164133
Molecular FormulaC18H29NO2
Molecular Weight291.44 g/mol
Exact Mass291.22
IUPAC Name1-[5-methyl-2-[3-(oxolan-2-yl)propoxy]phenyl]butan-2-amine
SMILESCCC(N)Cc1cc(C)ccc1OCCCC1CCCO1
InChIInChI=1S/C18H29NO2/c1-3-16(19)13-15-12-14(2)8-9-18(15)21-11-5-7-17-6-4-10-20-17/h8-9,12,16-17H,3-7,10-11,13,19H2,1-2H3
InChIKeyHKYUZGJSINBYBN-UHFFFAOYSA-N
XLogP3.61
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.44
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[5-methyl-2-[2-(oxolan-2-yl)ethoxy]phenyl]propan-2-amine
CID 65164886
1-[4-methyl-2-[3-(oxolan-2-yl)propoxy]phenyl]ethanamine
CID 65158556
1-[2-(4-methoxybutoxy)-5-methylphenyl]butan-2-amine
CID 104648841
5-methyl-2-[3-(oxolan-2-yl)propoxy]benzenesulfonamide
CID 65163103
N-[[5-methyl-2-[2-(oxolan-2-yl)ethoxy]phenyl]methyl]propan-2-amine
CID 65158505
(1S)-1-[5-methyl-2-[2-(oxolan-2-yl)ethoxy]phenyl]ethanamine
CID 79004695
1-[5-methyl-2-[2-(oxolan-2-yl)ethoxy]phenyl]ethanamine
CID 65158929
1-[3-chloro-4-[3-(oxolan-2-yl)propoxy]phenyl]propan-2-amine
CID 65164688
1-(2-methoxy-5-methylphenyl)-4-(oxolan-2-yl)butan-1-amine
CID 104993086
4-methyl-2-[3-(oxolan-2-yl)propoxy]benzoic acid
CID 65158770
2-[3-(4-bromo-2-methylphenoxy)propyl]oxolane
CID 65161593
2-[2-(2-bromo-4-methylphenoxy)ethyl]oxolane
CID 65161378

Frequently Asked Questions

What is the IUPAC name of 1-[5-methyl-2-[3-(oxolan-2-yl)propoxy]phenyl]butan-2-amine?
The IUPAC name of 1-[5-methyl-2-[3-(oxolan-2-yl)propoxy]phenyl]butan-2-amine (CID 65164133) is 1-[5-methyl-2-[3-(oxolan-2-yl)propoxy]phenyl]butan-2-amine.
What is the SMILES notation for 1-[5-methyl-2-[3-(oxolan-2-yl)propoxy]phenyl]butan-2-amine?
The canonical SMILES for 1-[5-methyl-2-[3-(oxolan-2-yl)propoxy]phenyl]butan-2-amine is CCC(N)Cc1cc(C)ccc1OCCCC1CCCO1.
What is the InChIKey of 1-[5-methyl-2-[3-(oxolan-2-yl)propoxy]phenyl]butan-2-amine?
The InChIKey is HKYUZGJSINBYBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO2/c1-3-16(19)13-15-12-14(2)8-9-18(15)21-11-5-7-17-6-4-10-20-17/h8-9,12,16-17H,3-7,10-11,13,19H2,1-2H3.
What are the key properties of 1-[5-methyl-2-[3-(oxolan-2-yl)propoxy]phenyl]butan-2-amine?
1-[5-methyl-2-[3-(oxolan-2-yl)propoxy]phenyl]butan-2-amine has a molecular weight of 291.44 g/mol, XLogP of 3.61, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-methyl-2-[3-(oxolan-2-yl)propoxy]phenyl]butan-2-amine is sourced from PubChem (CID 65164133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).