4-[4-(2-methylpropoxy)-3-propan-2-ylphenyl]butan-1-amine

C17H29NO — CID 83934697

IUPAC4-[4-(2-methylpropoxy)-3-propan-2-ylphenyl]butan-1-amine
SMILESCC(C)COc1ccc(CCCCN)cc1C(C)C
InChIInChI=1S/C17H29NO/c1-13(2)12-19-17-9-8-15(7-5-6-10-18)11-16(17)14(3)4/h8-9,11,13-14H,5-7,10,12,18H2,1-4H3
InChIKeyYPEJMSZORJLHJF-UHFFFAOYSA-N
MW263.42 g/mol
LogP4.13
Rot. Bonds8

About 4-[4-(2-methylpropoxy)-3-propan-2-ylphenyl]butan-1-amine

4-[4-(2-methylpropoxy)-3-propan-2-ylphenyl]butan-1-amine (PubChem CID 83934697) has the molecular formula C17H29NO and a molecular weight of 263.42 g/mol. Its IUPAC name is 4-[4-(2-methylpropoxy)-3-propan-2-ylphenyl]butan-1-amine.

Molecular Properties

Compound Name4-[4-(2-methylpropoxy)-3-propan-2-ylphenyl]butan-1-amine
PubChem CID83934697
Molecular FormulaC17H29NO
Molecular Weight263.42 g/mol
Exact Mass263.22
IUPAC Name4-[4-(2-methylpropoxy)-3-propan-2-ylphenyl]butan-1-amine
SMILESCC(C)COc1ccc(CCCCN)cc1C(C)C
InChIInChI=1S/C17H29NO/c1-13(2)12-19-17-9-8-15(7-5-6-10-18)11-16(17)14(3)4/h8-9,11,13-14H,5-7,10,12,18H2,1-4H3
InChIKeyYPEJMSZORJLHJF-UHFFFAOYSA-N
XLogP4.13
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.42
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[4-methoxy-3-(2-methylpropoxy)phenyl]propan-1-amine
CID 82161145
5-[4-(2-methylpropoxy)-3-propan-2-ylphenyl]pentan-2-one
CID 83934635
2-[2-[4-(2-methylpropoxy)-3-propan-2-ylphenyl]ethyl]propane-1,3-diol
CID 83934685
4-[3-(difluoromethyl)-4-methoxyphenyl]butan-1-amine
CID 117330457
2-ethyl-3-[2-[4-(2-methylpropoxy)-3-propan-2-ylphenyl]ethyl]oxirane
CID 83934727
4-[2-(2-methylpropoxy)phenyl]butan-1-amine
CID 83932463
5-(3-bromo-4-ethoxyphenyl)pentan-1-amine
CID 104662909
1-methoxy-4-(4-methylpentyl)-2-propan-2-ylbenzene
CID 163377100
2-[5-chloro-2-(2-methylpropoxy)phenyl]ethanamine
CID 60905190
4-(2-methylpropoxy)-3-propan-2-ylbenzonitrile
CID 82263972
4-[4-(4-methylpentyl)phenyl]butan-1-amine
CID 143596731
1-(2-methylpropoxy)-2-propan-2-ylbenzene
CID 58901647

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-methylpropoxy)-3-propan-2-ylphenyl]butan-1-amine?
The IUPAC name of 4-[4-(2-methylpropoxy)-3-propan-2-ylphenyl]butan-1-amine (CID 83934697) is 4-[4-(2-methylpropoxy)-3-propan-2-ylphenyl]butan-1-amine.
What is the SMILES notation for 4-[4-(2-methylpropoxy)-3-propan-2-ylphenyl]butan-1-amine?
The canonical SMILES for 4-[4-(2-methylpropoxy)-3-propan-2-ylphenyl]butan-1-amine is CC(C)COc1ccc(CCCCN)cc1C(C)C.
What is the InChIKey of 4-[4-(2-methylpropoxy)-3-propan-2-ylphenyl]butan-1-amine?
The InChIKey is YPEJMSZORJLHJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO/c1-13(2)12-19-17-9-8-15(7-5-6-10-18)11-16(17)14(3)4/h8-9,11,13-14H,5-7,10,12,18H2,1-4H3.
What are the key properties of 4-[4-(2-methylpropoxy)-3-propan-2-ylphenyl]butan-1-amine?
4-[4-(2-methylpropoxy)-3-propan-2-ylphenyl]butan-1-amine has a molecular weight of 263.42 g/mol, XLogP of 4.13, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-methylpropoxy)-3-propan-2-ylphenyl]butan-1-amine is sourced from PubChem (CID 83934697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).