3-amino-4-(3-butoxy-4-methylphenyl)-2,2-dimethylbutan-1-ol

C17H29NO2 — CID 145075402

IUPAC3-amino-4-(3-butoxy-4-methylphenyl)-2,2-dimethylbutan-1-ol
SMILESCCCCOc1cc(CC(N)C(C)(C)CO)ccc1C
InChIInChI=1S/C17H29NO2/c1-5-6-9-20-15-10-14(8-7-13(15)2)11-16(18)17(3,4)12-19/h7-8,10,16,19H,5-6,9,11-12,18H2,1-4H3
InChIKeyJRGJCEMYODXNBU-UHFFFAOYSA-N
MW279.42 g/mol
LogP3.06
Rot. Bonds8

About 3-amino-4-(3-butoxy-4-methylphenyl)-2,2-dimethylbutan-1-ol

3-amino-4-(3-butoxy-4-methylphenyl)-2,2-dimethylbutan-1-ol (PubChem CID 145075402) has the molecular formula C17H29NO2 and a molecular weight of 279.42 g/mol. Its IUPAC name is 3-amino-4-(3-butoxy-4-methylphenyl)-2,2-dimethylbutan-1-ol.

Molecular Properties

Compound Name3-amino-4-(3-butoxy-4-methylphenyl)-2,2-dimethylbutan-1-ol
PubChem CID145075402
Molecular FormulaC17H29NO2
Molecular Weight279.42 g/mol
Exact Mass279.22
IUPAC Name3-amino-4-(3-butoxy-4-methylphenyl)-2,2-dimethylbutan-1-ol
SMILESCCCCOc1cc(CC(N)C(C)(C)CO)ccc1C
InChIInChI=1S/C17H29NO2/c1-5-6-9-20-15-10-14(8-7-13(15)2)11-16(18)17(3,4)12-19/h7-8,10,16,19H,5-6,9,11-12,18H2,1-4H3
InChIKeyJRGJCEMYODXNBU-UHFFFAOYSA-N
XLogP3.06
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.42
LogP ≤ 53.06
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-butoxy-4-methylphenol
CID 54016675
4-[5-(aminomethyl)-2-methylphenoxy]butan-1-ol
CID 107655616
1-(4-butoxy-3-methoxyphenyl)butan-2-amine
CID 54929034
butyl (2S)-2-amino-3-(3-butoxy-4-hydroxyphenyl)propanoate
CID 166028486
2-butoxy-1-methyl-4-(4-methyl-3-propoxyphenyl)benzene
CID 165016144
1,4-dibutoxy-2,5-dimethylbenzene
CID 20612934
ethyl 2-amino-3-(4-methyl-3-phenylmethoxyphenyl)propanoate
CID 144719358
2-(3-butoxy-4-tert-butylphenyl)ethanol
CID 89492931
1,4-dimethyl-2-pentoxybenzene
CID 59184214
3-hexadecoxy-4-methylaniline
CID 57081496
[3-(2-methoxyethoxy)-4-methylphenyl]methanol
CID 118408450
1-(3-ethoxy-4-pentoxyphenyl)propan-2-amine
CID 54929069

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(3-butoxy-4-methylphenyl)-2,2-dimethylbutan-1-ol?
The IUPAC name of 3-amino-4-(3-butoxy-4-methylphenyl)-2,2-dimethylbutan-1-ol (CID 145075402) is 3-amino-4-(3-butoxy-4-methylphenyl)-2,2-dimethylbutan-1-ol.
What is the SMILES notation for 3-amino-4-(3-butoxy-4-methylphenyl)-2,2-dimethylbutan-1-ol?
The canonical SMILES for 3-amino-4-(3-butoxy-4-methylphenyl)-2,2-dimethylbutan-1-ol is CCCCOc1cc(CC(N)C(C)(C)CO)ccc1C.
What is the InChIKey of 3-amino-4-(3-butoxy-4-methylphenyl)-2,2-dimethylbutan-1-ol?
The InChIKey is JRGJCEMYODXNBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO2/c1-5-6-9-20-15-10-14(8-7-13(15)2)11-16(18)17(3,4)12-19/h7-8,10,16,19H,5-6,9,11-12,18H2,1-4H3.
What are the key properties of 3-amino-4-(3-butoxy-4-methylphenyl)-2,2-dimethylbutan-1-ol?
3-amino-4-(3-butoxy-4-methylphenyl)-2,2-dimethylbutan-1-ol has a molecular weight of 279.42 g/mol, XLogP of 3.06, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(3-butoxy-4-methylphenyl)-2,2-dimethylbutan-1-ol is sourced from PubChem (CID 145075402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).