3,3-dimethylbutan-2-ylbenzene;1-propylcyclopropan-1-amine

C18H31N — CID 144662822

IUPAC3,3-dimethylbutan-2-ylbenzene;1-propylcyclopropan-1-amine
SMILESCC(c1ccccc1)C(C)(C)C.CCCC1(N)CC1
InChIInChI=1S/C12H18.C6H13N/c1-10(12(2,3)4)11-8-6-5-7-9-11;1-2-3-6(7)4-5-6/h5-10H,1-4H3;2-5,7H2,1H3
InChIKeyQTPHTFSLEBRMOV-UHFFFAOYSA-N
MW261.45 g/mol
LogP5.11
Rot. Bonds3

About 3,3-dimethylbutan-2-ylbenzene;1-propylcyclopropan-1-amine

3,3-dimethylbutan-2-ylbenzene;1-propylcyclopropan-1-amine (PubChem CID 144662822) has the molecular formula C18H31N and a molecular weight of 261.45 g/mol. Its IUPAC name is 3,3-dimethylbutan-2-ylbenzene;1-propylcyclopropan-1-amine.

Molecular Properties

Compound Name3,3-dimethylbutan-2-ylbenzene;1-propylcyclopropan-1-amine
PubChem CID144662822
Molecular FormulaC18H31N
Molecular Weight261.45 g/mol
Exact Mass261.25
IUPAC Name3,3-dimethylbutan-2-ylbenzene;1-propylcyclopropan-1-amine
SMILESCC(c1ccccc1)C(C)(C)C.CCCC1(N)CC1
InChIInChI=1S/C12H18.C6H13N/c1-10(12(2,3)4)11-8-6-5-7-9-11;1-2-3-6(7)4-5-6/h5-10H,1-4H3;2-5,7H2,1H3
InChIKeyQTPHTFSLEBRMOV-UHFFFAOYSA-N
XLogP5.11
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500261.45
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethylbutan-2-ylbenzene;1-propylcyclopropan-1-amine?
The IUPAC name of 3,3-dimethylbutan-2-ylbenzene;1-propylcyclopropan-1-amine (CID 144662822) is 3,3-dimethylbutan-2-ylbenzene;1-propylcyclopropan-1-amine.
What is the SMILES notation for 3,3-dimethylbutan-2-ylbenzene;1-propylcyclopropan-1-amine?
The canonical SMILES for 3,3-dimethylbutan-2-ylbenzene;1-propylcyclopropan-1-amine is CC(c1ccccc1)C(C)(C)C.CCCC1(N)CC1.
What is the InChIKey of 3,3-dimethylbutan-2-ylbenzene;1-propylcyclopropan-1-amine?
The InChIKey is QTPHTFSLEBRMOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18.C6H13N/c1-10(12(2,3)4)11-8-6-5-7-9-11;1-2-3-6(7)4-5-6/h5-10H,1-4H3;2-5,7H2,1H3.
What are the key properties of 3,3-dimethylbutan-2-ylbenzene;1-propylcyclopropan-1-amine?
3,3-dimethylbutan-2-ylbenzene;1-propylcyclopropan-1-amine has a molecular weight of 261.45 g/mol, XLogP of 5.11, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethylbutan-2-ylbenzene;1-propylcyclopropan-1-amine is sourced from PubChem (CID 144662822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).