1-(3-propan-2-yl-4-propoxyphenyl)butan-2-amine

C16H27NO — CID 170890539

IUPAC1-(3-propan-2-yl-4-propoxyphenyl)butan-2-amine
SMILESCCCOc1ccc(CC(N)CC)cc1C(C)C
InChIInChI=1S/C16H27NO/c1-5-9-18-16-8-7-13(10-14(17)6-2)11-15(16)12(3)4/h7-8,11-12,14H,5-6,9-10,17H2,1-4H3
InChIKeyONNBOWTWHKEOSY-UHFFFAOYSA-N
MW249.40 g/mol
LogP3.88
Rot. Bonds7

About 1-(3-propan-2-yl-4-propoxyphenyl)butan-2-amine

1-(3-propan-2-yl-4-propoxyphenyl)butan-2-amine (PubChem CID 170890539) has the molecular formula C16H27NO and a molecular weight of 249.40 g/mol. Its IUPAC name is 1-(3-propan-2-yl-4-propoxyphenyl)butan-2-amine.

Molecular Properties

Compound Name1-(3-propan-2-yl-4-propoxyphenyl)butan-2-amine
PubChem CID170890539
Molecular FormulaC16H27NO
Molecular Weight249.40 g/mol
Exact Mass249.21
IUPAC Name1-(3-propan-2-yl-4-propoxyphenyl)butan-2-amine
SMILESCCCOc1ccc(CC(N)CC)cc1C(C)C
InChIInChI=1S/C16H27NO/c1-5-9-18-16-8-7-13(10-14(17)6-2)11-15(16)12(3)4/h7-8,11-12,14H,5-6,9-10,17H2,1-4H3
InChIKeyONNBOWTWHKEOSY-UHFFFAOYSA-N
XLogP3.88
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.40
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-chloro-4-propoxyphenyl)butan-2-amine;hydrochloride
CID 170890189
1-(3-phenyl-4-propoxyphenyl)butan-2-amine
CID 170890577
1-(4-butoxy-3-methoxyphenyl)butan-2-amine
CID 54929034
1-[4-methoxy-3-(2-propoxyethoxy)phenyl]butan-2-amine
CID 106455598
1-[3-methoxy-4-(2-propoxyethoxy)phenyl]butan-2-amine
CID 106455589
1-(3-cyclohexyl-4-propoxyphenyl)butan-2-amine;hydrochloride
CID 170890212
1-(4-chloro-3-ethoxyphenyl)butan-2-amine
CID 118252081
1-(4-ethoxy-3-propylphenyl)butan-2-amine;hydrochloride
CID 170890481
1-[5-(ethoxymethyl)-2-propoxyphenyl]butan-2-amine
CID 170890476
2-[2-(3-propan-2-yl-4-propoxyphenyl)ethyl]propane-1,3-diol
CID 83935115
1-[3-chloro-4-(2-propan-2-ylsulfonylethoxy)phenyl]butan-2-amine
CID 106728395
1-[3-butan-2-yl-4-(cyclopropylmethoxy)phenyl]butan-2-amine
CID 170889903

Frequently Asked Questions

What is the IUPAC name of 1-(3-propan-2-yl-4-propoxyphenyl)butan-2-amine?
The IUPAC name of 1-(3-propan-2-yl-4-propoxyphenyl)butan-2-amine (CID 170890539) is 1-(3-propan-2-yl-4-propoxyphenyl)butan-2-amine.
What is the SMILES notation for 1-(3-propan-2-yl-4-propoxyphenyl)butan-2-amine?
The canonical SMILES for 1-(3-propan-2-yl-4-propoxyphenyl)butan-2-amine is CCCOc1ccc(CC(N)CC)cc1C(C)C.
What is the InChIKey of 1-(3-propan-2-yl-4-propoxyphenyl)butan-2-amine?
The InChIKey is ONNBOWTWHKEOSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO/c1-5-9-18-16-8-7-13(10-14(17)6-2)11-15(16)12(3)4/h7-8,11-12,14H,5-6,9-10,17H2,1-4H3.
What are the key properties of 1-(3-propan-2-yl-4-propoxyphenyl)butan-2-amine?
1-(3-propan-2-yl-4-propoxyphenyl)butan-2-amine has a molecular weight of 249.40 g/mol, XLogP of 3.88, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-propan-2-yl-4-propoxyphenyl)butan-2-amine is sourced from PubChem (CID 170890539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).