4-[cyclopentylmethyl(propan-2-yl)amino]-2-methylhexan-3-one

C16H31NO — CID 176832258

IUPAC4-[cyclopentylmethyl(propan-2-yl)amino]-2-methylhexan-3-one
SMILESCCC(C(=O)C(C)C)N(CC1CCCC1)C(C)C
InChIInChI=1S/C16H31NO/c1-6-15(16(18)12(2)3)17(13(4)5)11-14-9-7-8-10-14/h12-15H,6-11H2,1-5H3
InChIKeyISHNJTBEZCKTFZ-UHFFFAOYSA-N
MW253.43 g/mol
LogP3.89
Rot. Bonds7

About 4-[cyclopentylmethyl(propan-2-yl)amino]-2-methylhexan-3-one

4-[cyclopentylmethyl(propan-2-yl)amino]-2-methylhexan-3-one (PubChem CID 176832258) has the molecular formula C16H31NO and a molecular weight of 253.43 g/mol. Its IUPAC name is 4-[cyclopentylmethyl(propan-2-yl)amino]-2-methylhexan-3-one.

Molecular Properties

Compound Name4-[cyclopentylmethyl(propan-2-yl)amino]-2-methylhexan-3-one
PubChem CID176832258
Molecular FormulaC16H31NO
Molecular Weight253.43 g/mol
Exact Mass253.24
IUPAC Name4-[cyclopentylmethyl(propan-2-yl)amino]-2-methylhexan-3-one
SMILESCCC(C(=O)C(C)C)N(CC1CCCC1)C(C)C
InChIInChI=1S/C16H31NO/c1-6-15(16(18)12(2)3)17(13(4)5)11-14-9-7-8-10-14/h12-15H,6-11H2,1-5H3
InChIKeyISHNJTBEZCKTFZ-UHFFFAOYSA-N
XLogP3.89
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.43
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[cyclopentylmethyl(propan-2-yl)amino]-2-methylhexan-3-one?
The IUPAC name of 4-[cyclopentylmethyl(propan-2-yl)amino]-2-methylhexan-3-one (CID 176832258) is 4-[cyclopentylmethyl(propan-2-yl)amino]-2-methylhexan-3-one.
What is the SMILES notation for 4-[cyclopentylmethyl(propan-2-yl)amino]-2-methylhexan-3-one?
The canonical SMILES for 4-[cyclopentylmethyl(propan-2-yl)amino]-2-methylhexan-3-one is CCC(C(=O)C(C)C)N(CC1CCCC1)C(C)C.
What is the InChIKey of 4-[cyclopentylmethyl(propan-2-yl)amino]-2-methylhexan-3-one?
The InChIKey is ISHNJTBEZCKTFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31NO/c1-6-15(16(18)12(2)3)17(13(4)5)11-14-9-7-8-10-14/h12-15H,6-11H2,1-5H3.
What are the key properties of 4-[cyclopentylmethyl(propan-2-yl)amino]-2-methylhexan-3-one?
4-[cyclopentylmethyl(propan-2-yl)amino]-2-methylhexan-3-one has a molecular weight of 253.43 g/mol, XLogP of 3.89, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[cyclopentylmethyl(propan-2-yl)amino]-2-methylhexan-3-one is sourced from PubChem (CID 176832258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).